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CAS 1724-18-1 1H-Cyclopenta[a]chrysene, A-neooleana-3,12-dien-20-oic acid deriv. molecular structure lightbox
CAS RN: 1724-18-1

1H-Cyclopenta[a]chrysene, A-neooleana-3,12-dien-20-oic acid deriv.

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1724-18-1
  • Purity/Analytical Methods: >99.0%
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1724-18-1 / methyl (3aR,5aR,5bS,7aS,11aS,13aR,13bS)-5a,5b,10,10,13b-pentamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate

Standard CAS: 1724-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1724-18-1
Multi CAS
No
Molecular Formula
C31H48O2
Molecular Weight
452.700000
Exact Mass
452.365431
SMILES
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C)C
InChI
InChI=1S/C31H48O2/c1-20(2)21-11-13-28(5)22(21)12-14-30(7)25(28)10-9-23-24-19-27(3,4)15-17-31(24,26(32)33-8)18-16-29(23,30)6/h9,22,24-25H,10-19H2,1-8H3/t22-,24-,25+,28-,29+,30+,31-/m0/s1
InChIKey
IOPWKRLDGMBGCA-BUESHWSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.84
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
135.65
TPSA
26.3

LogP / Solubility

WLOGP
8.27
MLOGP
7.31
XLogP3
8.5
Consensus LogP
8.03
Log S (ESOL)
-7.79
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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)
0.39

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
7

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