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CAS 14599-48-5 5α-Cycloart-23-ene-3β,25-diol molecular structure lightbox
CAS RN: 14599-48-5

5α-Cycloart-23-ene-3β,25-diol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS14599-48-5
  • Purity/Analytical Methods: >99.0%
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14599-48-5 / (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

Standard CAS: 14599-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14599-48-5
Multi CAS
No
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
SMILES
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey
JSPGKOBNHWTKNT-CPGXJQKCSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.11
TPSA
40.46

LogP / Solubility

WLOGP
7.14
MLOGP
6.31
XLogP3
8
Consensus LogP
7.15
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.94
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)
-0.35

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
10

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