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CAS 125305-73-9 21,24-Epoxycycloartane-3,25-diol molecular structure lightbox
CAS RN: 125305-73-9

21,24-Epoxycycloartane-3,25-diol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125305-73-9
  • Purity/Analytical Methods: >99.0%
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125305-73-9 / (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Standard CAS: 125305-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125305-73-9
Multi CAS
No
Molecular Formula
C30H50O3
Molecular Weight
458.700000
Exact Mass
458.375995
SMILES
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1(CC[C@@H]2[C@H]6CC[C@@H](OC6)C(C)(C)O)C)(C)C)O
InChI
InChI=1S/C30H50O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-24,31-32H,7-18H2,1-6H3/t19-,20+,21-,22-,23-,24+,27+,28-,29+,30-/m0/s1
InChIKey
LFVUQOXYVCRDLE-BCFAIRCFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
131.65
TPSA
49.69

LogP / Solubility

WLOGP
6.35
MLOGP
5.62
XLogP3
7.1
Consensus LogP
6.36
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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