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CAS 20835-91-0 5 alpha-stigmastane-3 beta,5,6 beta-triol 3-monobenzoate molecular structure lightbox
CAS RN: 20835-91-0

5 alpha-stigmastane-3 beta,5,6 beta-triol 3-monobenzoate

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Batchno.20260313 5mg Out of stock Inquiry
  • Product code: starshine_CAS20835-91-0
  • Purity/Analytical Methods: >99.0%
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20835-91-0 / (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

Standard CAS: 20835-91-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20835-91-0
Multi CAS
No
Molecular Formula
C29H52O3
Molecular Weight
448.700000
Exact Mass
448.391646
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)C(C)C
InChI
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey
VGSSUFQMXBFFTM-METNKUIYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
131.09
TPSA
60.69

LogP / Solubility

WLOGP
6.19
MLOGP
5.48
XLogP3
7.8
Consensus LogP
6.49
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.43
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)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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