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CAS 1352328-67-6 benzyl 3α,7α-dihydroxy-6-ethyliden-5β-cholan-24-oate molecular structure lightbox
CAS RN: 1352328-67-6

benzyl 3α,7α-dihydroxy-6-ethyliden-5β-cholan-24-oate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1352328-67-6
  • Purity/Analytical Methods: >99.0%
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1352328-67-6 / benzyl (4R)-4-[(3R,5R,6Z,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

Standard CAS: 1352328-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352328-67-6
Multi CAS
No
Molecular Formula
C33H48O4
Molecular Weight
508.700000
Exact Mass
508.355260
SMILES
C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)OCC5=CC=CC=C5)C)C)O
InChI
InChI=1S/C33H48O4/c1-5-24-28-19-23(34)15-17-33(28,4)27-16-18-32(3)25(12-13-26(32)30(27)31(24)36)21(2)11-14-29(35)37-20-22-9-7-6-8-10-22/h5-10,21,23,25-28,30-31,34,36H,11-20H2,1-4H3/b24-5-/t21-,23-,25-,26+,27+,28+,30+,31-,32-,33-/m1/s1
InChIKey
QAOWMCYCZWQNGW-NHOZDVLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
146.39
TPSA
66.76

LogP / Solubility

WLOGP
6.69
MLOGP
5.93
XLogP3
6.6
Consensus LogP
6.41
Log S (ESOL)
-6.93
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
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)
-1.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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