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CAS 60657-41-2 3β,25-Epoxy-3-hydroxy-22β-[(3-methyl-1-oxo-2-butenyl)oxy]oleana-12-ene-28-oic acid molecular structure lightbox
CAS RN: 60657-41-2

3β,25-Epoxy-3-hydroxy-22β-[(3-methyl-1-oxo-2-butenyl)oxy]oleana-12-ene-28-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS60657-41-2
  • Purity/Analytical Methods: >99.0%
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60657-41-2 / 20-hydroxy-8,8,14,15,19,19-hexamethyl-10-(3-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

Standard CAS: 60657-41-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60657-41-2
Multi CAS
Yes
Molecular Formula
C35H52O6
Molecular Weight
568.800000
Exact Mass
568.376389
InChI
InChI=1S/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)
InChIKey
HGMVESCHSMFWDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
156.6
TPSA
93.06

LogP / Solubility

WLOGP
7.06
MLOGP
6.26
XLogP3
7.4
Consensus LogP
6.91
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-9.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.18

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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