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57-85-2 structure

Cholan-24-oic acid,1,3-dihydroxy-, methyl ester, (1a,3a,5b)- (9CI)

Iupac Name:[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,
16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CAS No.:57-85-2
Molecular Weight:344.48768
Molecular Formula:C3H6N2O3 (isomer)
1. Names and Identifiers
1.1 Synonyms

90134-61-5 CTK5G7440 methyl (4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate methyl 1,3-dihydroxycholan-24-oate SCHEMBL1653772

1.2 Inchi
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
1.3 InChkey
PDMMFKSKQVNJMI-BLQWBTBKSA-N
1.4 Canonical Smiles
CCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
1.5 Isomers Smiles
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
2. 3D Conformer
3. Properties
3.1 Density
1.1
3.2 Melting Point
118℃
3.3 Boiling Point
527.1°Cat760mmHg
3.4 Refractive Index
1.537
3.5 HS Code
2937290090
4. Safety and Handling
4.1 Risk Statements
R45
4.2 Safety Statements
S45;S53;S36;S37
4.3 Transport
5kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

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

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:344.48768g/mol
  • Molecular Formula:C3H6N2O3
  • XLogP3-AA:4.4
  • Exact Mass:344.235145
  • Monoisotopic Mass:344.235145
  • Complexity:621
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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