Ox Bile Extract

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₄H₄₀O₅

Molecular Weight

408.6 g/mol

InChI Key

BHQCQFFYRZLCQQ-NEJWPDTASA-N

1 2D Structure

Ox Bile Extract

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(3S,5R,7S,12R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

2.1.2 InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m1/s1

2.1.3 InChI Key

BHQCQFFYRZLCQQ-NEJWPDTASA-N

2.1.4 Canonical SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

2.1.5 Isomeric SMILES

CC(CCC(=O)O)C1CCC2C1([C@@H](CC3C2[C@H](C[C@@H]4C3(CC[C@@H](C4)O)C)O)O)C

2.2 Create Date

2018-05-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₀O₅
Molecular Weight	408.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	408.28757437 g/mol
Monoisotopic Mass	408.28757437 g/mol
Topological Polar Surface Area	98 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	637
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1