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CAS 10538-58-6 Methyl 3-Oxo-desoxycholate molecular structure lightbox
CAS RN: 10538-58-6

Methyl 3-Oxo-desoxycholate

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Batchno.20250904 50mg Out of stock 5-7 business days Inquiry
  • Product code: LINM855000
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10538-58-6 / methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Methyl 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate | SAO85TC57K | methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Standard CAS: 10538-58-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10538-58-6
Multi CAS
Yes
Molecular Formula
C25H40O4
Molecular Weight
404.600000
Exact Mass
404.292660
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-22,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,24+,25-/m1/s1
InChIKey
LOJPGRHPJBGMMF-CNZSLQMUSA-N
Synonyms
Methyl 12alpha-hydroxy-3-oxo-5beta-cholan-24-oate SAO85TC57K methyl (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate Methyl 3-Oxo-desoxycholate UNII-SAO85TC57K

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.92
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
112.03
TPSA
63.6

LogP / Solubility

WLOGP
4.77
MLOGP
4.23
XLogP3
4.8
Consensus LogP
4.6
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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