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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

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 Formula	C₂₄H₃₉NaO₃
Molecular Weight	398.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	398.27968938 g/mol
Monoisotopic Mass	398.27968938 g/mol
Topological Polar Surface Area	60.4 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	580
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Sodium Lithocholate

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