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CA-1beta-ol ,1beta-Hydroxycholic acid ,1,3,7,12-Thca ,1,3,7,12-Tetrahy

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摘 要:CA-1beta-ol ,1beta-Hydroxycholic acid ,1,3,7,12-Thca ,1,3,7,12-Tetrahydroxycholanoic acid ,Cholan-24-oic acid, 1,3,7,12-tetrahydroxy-,63266-89-7, (4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,,3,4,5,6,7,8,9,11,12,14,15,16,,17
[Synonyms]
CA-1beta-ol
1beta-Hydroxycholic acid
1,3,7,12-Thca
1,3,7,12-Tetrahydroxycholanoic acid
Cholan-24-oic acid, 1,3,7,12-tetrahydroxy-
63266-89-7

[Structure]
CA-1beta-ol ,1beta-Hydroxycholic acid ,1,3,7,12-Thca ,1,3,7,12-Tetrahy

[ Properties Computed from Structure]
Molecular Weight424.5708 [g/mol]
Molecular FormulaC24H40O6
XLogP2.6
H-Bond Donor5
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass424.282489
MonoIsotopic Mass424.282489
Topological Polar Surface Area118
Heavy Atom Count30
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom StereoCenter Count7
Undefined Atom StereoCenter Count5
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4R)-4-[(8S,9S,10S,13R,14S,17R)-1,3,7,12-tetrahydroxy-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
Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)O)C)O)O)C
Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC
(C4)O)O)C)O)O)C
InChI: InChI=1/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,
16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,
1-3H3,(H,29,30)/t12-,13u,14?,15-,16+,17+,18?,19?,20?,22+,23+,
24-/m1/s1/f/h29H

 
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