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Chemistry

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Also known as: 13284-86-1, Ccris 4046, Schembl337538, Chembl2028289, Cholan-24-oic acid, 3-hydroxy-, monosodium salt, (3-alpha,5-beta)-, 5-beta-cholan-24-oic acid, 3-alpha-hydroxy-, monosodium salt
Molecular Formula
C24H39NaO3
Molecular Weight
398.6  g/mol
InChI Key
AECTYFQKWPXOSR-DGMAEHPPSA-M

Sodium Lithocholate
1 2D Structure

Sodium Lithocholate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
2.1.2 InChI
InChI=1S/C24H40O3.Na/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3;/h15-21,25H,4-14H2,1-3H3,(H,26,27);/q;+1/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-;/m1./s1
2.1.3 InChI Key
AECTYFQKWPXOSR-DGMAEHPPSA-M
2.1.4 Canonical SMILES
CC(CCC(=O)[O-])C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C.[Na+]
2.1.5 Isomeric SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C.[Na+]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 13284-86-1

2. Ccris 4046

3. Schembl337538

4. Chembl2028289

5. Cholan-24-oic Acid, 3-hydroxy-, Monosodium Salt, (3-alpha,5-beta)-

6. 5-beta-cholan-24-oic Acid, 3-alpha-hydroxy-, Monosodium Salt

7. Sodium (r)-4-((3r,5r,8r,9s,10s,13r,14s,17r)-3-hydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoate

2.3 Create Date
2008-02-05
3 Chemical and Physical Properties
Molecular Weight 398.6 g/mol
Molecular Formula C24H39NaO3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass398.27968938 g/mol
Monoisotopic Mass398.27968938 g/mol
Topological Polar Surface Area60.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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