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CAS 102519-34-6 2,3,23-Trihydroxy-12-oleanen-28-oic acid molecular structure lightbox
CAS RN: 102519-34-6

2,3,23-Trihydroxy-12-oleanen-28-oic acid

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Batchno.20250506 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS102519-34-6
  • Purity/Analytical Methods: >99.0%
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102519-34-6 / (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | Compound NP-016593 | MLS004491897

Standard CAS: 102519-34-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102519-34-6
Multi CAS
Yes
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
SMILES
C[C@@]12CC[C@@H]3[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]([C@@]3(C)CO)O)O)C
InChI
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1
InChIKey
RWNHLTKFBKYDOJ-LHFSSXJCSA-N
Synonyms
10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid Compound NP-016593 MLS004491897 CHEBI:181177 AGA82116

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.48
TPSA
97.99

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
5.8
Consensus LogP
5.19
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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