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CAS 10538-66-6 5-BETA-CHOLANIC ACID-3-ALPHA-OL-7,12-DIONE METHYL ESTER molecular structure lightbox
CAS RN: 10538-66-6

5-BETA-CHOLANIC ACID-3-ALPHA-OL-7,12-DIONE METHYL ESTER

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  • Product code: starshine_CAS10538-66-6
  • Purity/Analytical Methods: >99.0%
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10538-66-6 / methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

7,12 Diketolithocholic acid methyl ester | 5-BETA-CHOLANIC ACID-3-ALPHA-OL-7,12-DIONE METHYL ESTER | (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester

Standard CAS: 10538-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10538-66-6
Multi CAS
Yes
Molecular Formula
C25H38O5
Molecular Weight
418.600000
Exact Mass
418.271924
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C25H38O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,23,26H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,23+,24+,25-/m1/s1
InChIKey
PMCNWQOSYVVSNW-YPFJJNLTSA-N
Synonyms
7,12 Diketolithocholic acid methyl ester 5-BETA-CHOLANIC ACID-3-ALPHA-OL-7,12-DIONE METHYL ESTER (R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-7,12-dioxo-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoic acid methyl ester methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate methyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4,11-dioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.42
TPSA
80.67

LogP / Solubility

WLOGP
3.95
MLOGP
3.51
XLogP3
3.3
Consensus LogP
3.59
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

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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