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CAS 13956-52-0 (4S)-C(14a)-Homo-27-norgammacer-14-ene-3β,21α,24-triol molecular structure lightbox
CAS RN: 13956-52-0

(4S)-C(14a)-Homo-27-norgammacer-14-ene-3β,21α,24-triol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS13956-52-0
  • Purity/Analytical Methods: >99.0%
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13956-52-0 / (3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol

Standard CAS: 13956-52-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13956-52-0
Multi CAS
No
Molecular Formula
C30H50O3
Molecular Weight
458.700000
Exact Mass
458.375995
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)CO)O)C
InChI
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
InChIKey
VYUNCIDAMBNEFU-WUKVYDFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.93
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
133.52
TPSA
60.69

LogP / Solubility

WLOGP
6.11
MLOGP
5.41
XLogP3
6.9
Consensus LogP
6.14
Log S (ESOL)
-6.47
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
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)
-1.18

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
8.5

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