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CAS 132746-04-4 hancolupenone molecular structure lightbox
CAS RN: 132746-04-4

hancolupenone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS132746-04-4
  • Purity/Analytical Methods: >99.0%
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132746-04-4 / (1S,3aS,5aS,5bS,7aR,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

Standard CAS: 132746-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132746-04-4
Multi CAS
No
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC=C4[C@H]([C@@]3(CC2)C)CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-23,25H,9-11,13-18H2,1-8H3/t20-,22+,23-,25-,27-,28+,29-,30+/m0/s1
InChIKey
VTRXZBXHHPHXRX-YFDCDDMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
129.65
TPSA
17.07

LogP / Solubility

WLOGP
8.23
MLOGP
7.27
XLogP3
8.7
Consensus LogP
8.07
Log S (ESOL)
-7.59
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
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)
0.53

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
7.5

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