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CAS 226562-47-6 3-Hydroxy-12-oleanene-23,28-dioic acid molecular structure lightbox
CAS RN: 226562-47-6

3-Hydroxy-12-oleanene-23,28-dioic acid

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Batchno.20260210 5mg Out of stock Inquiry
  • Product code: starshine_CAS226562-47-6
  • Purity/Analytical Methods: >99.0%
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226562-47-6 / 3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Standard CAS: 226562-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226562-47-6
Multi CAS
No
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21?,22?,26-,27-,28-,29?,30+/m1/s1
InChIKey
PAIBKVQNJKUVCE-QPHRCCSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.64
TPSA
94.83

LogP / Solubility

WLOGP
6.3
MLOGP
5.58
XLogP3
6.7
Consensus LogP
6.19
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.29
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)
-1.22

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
8

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