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CAS 809-51-8 7-oxocholest-5-en-3-beta-yl acetate molecular structure lightbox
CAS RN: 809-51-8

7-oxocholest-5-en-3-beta-yl acetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260126 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS809-51-8
  • Purity/Analytical Methods: >99.0%
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809-51-8 / [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

Standard CAS: 809-51-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
809-51-8
Multi CAS
Yes
Molecular Formula
C29H46O3
Molecular Weight
442.700000
Exact Mass
442.344695
InChI
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKey
PMBSWZWCNKVWLV-OLVLZXMISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
128.99
TPSA
43.37

LogP / Solubility

WLOGP
7.14
MLOGP
6.31
XLogP3
8.1
Consensus LogP
7.18
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.18
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)
-0.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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