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CAS 1721-58-0 3-Oxoolean-12-en-28-oic acid methyl ester molecular structure lightbox
CAS RN: 1721-58-0

3-Oxoolean-12-en-28-oic acid methyl ester

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Batchno.20251225 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1721-58-0
  • Purity/Analytical Methods: >99.0%
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1721-58-0 / methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

Standard CAS: 1721-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1721-58-0
Multi CAS
No
Molecular Formula
C31H48O3
Molecular Weight
468.700000
Exact Mass
468.360345
SMILES
C[C@]12CCC(=O)C([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/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1
InChIKey
PPMUFCXCVKVCSV-VNNAKPRGSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
136.06
TPSA
43.37

LogP / Solubility

WLOGP
7.53
MLOGP
6.66
XLogP3
7.5
Consensus LogP
7.23
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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)
-0.23

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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