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CAS 83725-41-1 3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid molecular structure lightbox
CAS RN: 83725-41-1

3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS83725-41-1
  • Purity/Analytical Methods: >99.0%
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83725-41-1 / (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid

Standard CAS: 83725-41-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83725-41-1
Multi CAS
Yes
Molecular Formula
C32H48O6
Molecular Weight
528.700000
Exact Mass
528.345089
InChI
InChI=1S/C32H48O6/c1-18(2)20-10-15-32(27(36)37)17-16-29(5)21(25(20)32)8-9-22-28(4)13-12-24(38-19(3)33)31(7,26(34)35)23(28)11-14-30(22,29)6/h20-25H,1,8-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1
InChIKey
JVQNCWJJEYAODC-ZESURFQCSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.84
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
144.12
TPSA
100.9

LogP / Solubility

WLOGP
6.73
MLOGP
5.96
XLogP3
7.5
Consensus LogP
6.73
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
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)
-1.17

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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