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Home> Encyclopedia >   /  Organic Intermediates  /  Other Chemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals
134523-03-8 structure

atorvastatin calcium

Iupac Name:(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CAS No.:134523-03-8
EINECS(EC#): 200-659-6
Molecular Weight:1155.34000
Molecular Formula:C66H68CaF2N4O10 (isomer)
1. Names and Identifiers
1.1 Synonyms

(|AR,|AR)-2-(4-Fluorophenyl)-|A,|A-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Calcium Salt (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (C33H34FN2O5)2.Ca (R,R)-2-(4-Fluorophenyl)-?,?-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid hemicalcium salt ,&Alpha [R-(R*, R*)]-2-(4-fluorophenyl)-(beta), (delta)-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid, calcium salt (2:1) trihydrate [R-(R*, R*)]-2-(4-fluorophenyl)-beta-, delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid,calcium salt (2:1) trihydrate [r-(r*, r*)]-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylaminocarbonyl)-1h-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid calcium salt 134523-03-8 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-,-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (R,R)- 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, calcium salt (2:1), (R-(R*,R*))- 1H-Pyrrole-1-heptanoic acid, beta,delta-dihydroxy-2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, calcium salt (2:1), (R-(R*,R*))- 1H-Pyrrole-1-heptanoicacid,2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,calciumsalt(2:1),(betaR,deltaR)- 1h-pyrrole-1-heptanoicacid,beta,delta-dihydroxy-2-(4-fluorophenyl)-5-(1-methy 2C33H34FN2O5.Ca 4CA-0208 AC1L1TZQ ACT03226 AK106989 AKOS015896435 AM90286 AN-6412 AOB6343 AT-3134 Atorvastan Atorvastatin aMorphous ATORVASTATIN CA Atorvastatin calcium [USAN:USP] Atorvastatin calcium [USAN] Atorvastatin calcium anhydorous Atorvastatin calcium anhydrous ATORVASTATIN CALCIUM SALT Atorvastatin HeMicalciuM Atorvastatin hemicalcium salt Atorvastatin  atorvastatin-calcium-lipitor atorvastatine calciuM salt BC634906 BDBM50442868 C0GEJ5QCSO CA0146 calcium calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate calcium (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoate Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2) calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate) calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate} Calcium of atorvastatin calciumsalt(2:1),(r-(r*,r*))-lethyl)-3-phenyl-4-((phenylamino)carbonyl) CAS-134523-03-8 CHEBI:50686 CHEMBL393220 CI 981 ci-981 D00887 DRG-0321 DSSTox_CID_24303 DSSTox_GSID_44303 DSSTox_RID_80143 DTXSID6044303 FQCKMBLVYCEXJB-MNSAWQCASA-L FT-0081085 GS-3563 I06-1867 J-006551 Kolevas KS-00000IS3 Lipibec LIPITOR Lipitor (TN) Liprimar LS-136974 MFCD00899261 NCGC00159458-03 NCGC00159458-05 NCGC00255845-01 PD 134298-38A Prevencor Ranbaxy's Storvas Rotacor SC-76963 SCHEMBL3832 Sortis Storvas SW219144-1 SYN3020 Tahor TL8000809 Torvast Tox21_111685 Tox21_111685_1 Tox21_302373 Tulip UNII-C0GEJ5QCSO VA10343 YM 548 YM-548

1.2 Inchi
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
1.3 InChkey
XUKUURHRXDUEBC-KAYWLYCHSA-N
1.4 Canonical Smiles
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
1.5 Isomers Smiles
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=
C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=
CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
2. Properties
2.1 Appearance
White Crystalline Powder
2.2 Melting Point
176-178ºC
2.3 Boiling Point
722.2ºC at 760 mmHg
2.4 Flash Point
390.6°C
2.5 Solubility
In water;, 1.12X10-3 mg/L at 25 deg C (est)
2.6 Other physical and chemical properties
Solid
2.7 Stability
Stable under recommended storage conditions. /<a class="pubchem-internal-link multiple-CIDs" href="https://pubchem.ncbi.nlm.nih.gov/compound/Atorvastatin%20calcium%20salt%20trihydrate">Atorvastatin calcium salt trihydrate</a>/
2.7 Stability
2.8 HS Code
2933990090
3. Safety and Handling
3.1 Hazard Codes
Xn
3.2 Risk Statements
R20/21/22
3.3 Safety Statements
S26; S36
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. NMR Spectrum
7. Computational chemical data
  • Molecular Weight:1155.34000g/mol
  • Molecular Formula:C66H68CaF2N4O10
  • Compound Is Canonicalized:True
  • Exact Mass:558.253
  • Monoisotopic Mass:558.253
  • Complexity:822
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/OQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwAQCAAADRzhng4yyJPMEgCo AyXyXACCgCAlAiAI2CE4ZNgIMP7A1ZGEYYhntADIyUec/ObOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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