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CAS 14485-48-4 Stigmasta-7,22,25-trien-3-ol,(3b,5a)- molecular structure lightbox
CAS RN: 14485-48-4

Stigmasta-7,22,25-trien-3-ol,(3b,5a)-

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Batchno.20260701 1mg Out of stock Inquiry
  • Product code: starshine_CAS14485-48-4
  • Purity/Analytical Methods: >99.0%
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14485-48-4 / (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 14485-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14485-48-4
Multi CAS
No
Molecular Formula
C29H46O
Molecular Weight
410.700000
Exact Mass
410.354866
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
InChI
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKey
IMWBKGMKWXIXEQ-FXIAWGAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.79
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
128.1
TPSA
20.23

LogP / Solubility

WLOGP
7.72
MLOGP
6.82
XLogP3
8.4
Consensus LogP
7.65
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
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)
0.26

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
7.5

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