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CAS 31316-20-8 (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl butyrate molecular structure lightbox
CAS RN: 31316-20-8

(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl butyrate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS31316-20-8
  • Purity/Analytical Methods: >99.0%
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31316-20-8 / [(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] butanoate

Standard CAS: 31316-20-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31316-20-8
Multi CAS
Yes
Molecular Formula
C31H50O2
Molecular Weight
454.700000
Exact Mass
454.381081
InChI
InChI=1S/C31H50O2/c1-7-10-30(32)33-27-17-14-23(4)26(21-27)16-15-25-13-9-20-31(6)28(18-19-29(25)31)24(5)12-8-11-22(2)3/h15-16,22,24,27-29H,4,7-14,17-21H2,1-3,5-6H3/b25-15+,26-16-/t24-,27+,28-,29+,31-/m1/s1
InChIKey
QUUDUVNKJWQDFG-BXWGOXEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.77
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
139.97
TPSA
26.3

LogP / Solubility

WLOGP
8.97
MLOGP
7.92
XLogP3
9.4
Consensus LogP
8.76
Log S (ESOL)
-7.72
Class (ESOL)
Insoluble
Log S (Ali)
-9.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.14
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)
0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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