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CAS 115538-85-7 Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7alpha)- molecular structure lightbox
CAS RN: 115538-85-7

Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7alpha)-

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Batchno.20250820 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS115538-85-7
  • Purity/Analytical Methods: >99.0%
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115538-85-7 / (6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

7alpha-Hydroxy-3-oxo-4-cholestenoic acid | 7-Hoca | Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7alpha)-

Standard CAS: 115538-85-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
115538-85-7
Multi CAS
Yes
Molecular Formula
C27H42O4
Molecular Weight
430.600000
Exact Mass
430.308310
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey
SATGKQGFUDXGAX-MYWFJNCASA-N
Synonyms
7alpha-Hydroxy-3-oxo-4-cholestenoic acid 7-Hoca Cholest-4-en-26-oic acid, 7-hydroxy-3-oxo-, (7alpha)- 7alpha-hydroxy-3-oxocholest-4-en-26-oic acid CHEBI:83036

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
121.4
TPSA
74.6

LogP / Solubility

WLOGP
5.63
MLOGP
4.98
XLogP3
5.9
Consensus LogP
5.5
Log S (ESOL)
-5.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.35

Drug-likeness / Medicinal Chemistry

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

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