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Home> Encyclopedia >   /  Antibiotic and Antimicrobial Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Antibiotic and antimicrobial agents  /  Pharmaceuticals and Biochemicals
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-(acetyloxy)-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)- structure
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-(acetyloxy)-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)- structure

Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-(acetyloxy)-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)-

Iupac Name:(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CAS No.:81103-11-9
Molecular Weight:747.964
1. Names and Identifiers
1.1 Name
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-(acetyloxy)-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)-
1.2 Synonyms

Hyperforin acetate

1.3 CAS No.
81103-11-9
1.4 CID
84029
1.5 Molecular Formula
C11H6ClF3N2 (isomer)
1.6 Inchi
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
1.7 InChkey
AGOYDEPGAOXOCK-KCBOHYOISA-N
1.8 Canonical Smiles
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
1.9 Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
2. Properties
3.1 Density
1.3±0.1 g/cm3
3.1 Melting point
217-220℃
3.1 Refractive index
-92 ° (C=1, CHCl3)
3.1 Vapour pressure
2.32X10-25 mm Hg at 25 deg C (est)
3.1 Precise Quality
747.47700
3.1 PSA
182.91000
3.1 logP
2.43970
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H302
4.1 RIDADR
MAC
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
KF4997000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:747.964g/mol
  • Molecular Formula:C11H6ClF3N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:747.47689126
  • Monoisotopic Mass:747.47689126
  • Complexity:1190
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:183
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
  • Interactions happen when multiple medicines are taken together at one time. You should follow the instructions which your doctor has told you to follow. Yes, both clarithromycin and carvidelol do interact with each other. My advice is do not take them together as you experience side effects related...
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