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CAS 26563-68-8 (2α,3α)-2,3-Dihydroxy-olean-12-en-28-oic acid molecular structure lightbox
CAS RN: 26563-68-8

(2α,3α)-2,3-Dihydroxy-olean-12-en-28-oic acid

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Batchno.20260602 5mg Out of stock Inquiry
  • Product code: starshine_CAS26563-68-8
  • Purity/Analytical Methods: >99.0%
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26563-68-8 / (4aS,6aR,6aS,6bR,10S,11R,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 26563-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26563-68-8
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C
InChI
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1
InChIKey
MDZKJHQSJHYOHJ-HFYZCPLSSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.07
TPSA
77.76

LogP / Solubility

WLOGP
6.2
MLOGP
5.49
XLogP3
6.5
Consensus LogP
6.06
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-1.2

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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