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CAS 94530-87-7 9(11),12-Oleanadien-3-ol molecular structure lightbox
CAS RN: 94530-87-7

9(11),12-Oleanadien-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS94530-87-7
  • Purity/Analytical Methods: >99.0%
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94530-87-7 / (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol

Standard CAS: 94530-87-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94530-87-7
Multi CAS
Yes
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
InChI
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22,24,31H,11-19H2,1-8H3/t21-,22-,24-,27+,28-,29+,30+/m0/s1
InChIKey
FNKOKHZCQSJJOQ-LAPMKBIWSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.87
H-bond acceptors
1
H-bond donors
1
Molar refractivity
130.7
TPSA
20.23

LogP / Solubility

WLOGP
8.09
MLOGP
7.15
XLogP3
8.9
Consensus LogP
8.05
Log S (ESOL)
-7.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
0.43

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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