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CAS 156767-69-0 3beta-Hydroxyergost-5-en-7-one molecular structure lightbox
CAS RN: 156767-69-0

3beta-Hydroxyergost-5-en-7-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS156767-69-0
  • Purity/Analytical Methods: >99.0%
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156767-69-0 / (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Standard CAS: 156767-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156767-69-0
Multi CAS
No
Molecular Formula
C28H46O2
Molecular Weight
414.700000
Exact Mass
414.349781
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-24,26,29H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,26-,27-,28+/m0/s1
InChIKey
LTLKHSBYMNKWPF-WSDDEMAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.89
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
123.99
TPSA
37.3

LogP / Solubility

WLOGP
6.81
MLOGP
6.02
XLogP3
7.7
Consensus LogP
6.84
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
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)
-0.41

Drug-likeness / Medicinal Chemistry

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

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