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CAS 177962-82-2 cholesta-5,8(14)-dien-3-ol molecular structure lightbox
CAS RN: 177962-82-2

cholesta-5,8(14)-dien-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS177962-82-2
  • Purity/Analytical Methods: >99.0%
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177962-82-2 / (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 177962-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177962-82-2
Multi CAS
No
Molecular Formula
C27H44O
Molecular Weight
384.600000
Exact Mass
384.339216
SMILES
C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23,25,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,25+,26+,27-/m1/s1
InChIKey
DJNCIOAUQVURTQ-RQZUOROGSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.85
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
119.1
TPSA
20.23

LogP / Solubility

WLOGP
7.45
MLOGP
6.58
XLogP3
7.4
Consensus LogP
7.14
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.95
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)
0.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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