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CAS 131984-82-2 3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid molecular structure lightbox
CAS RN: 131984-82-2

3,6,19-Trihydroxy-23-oxo-12-ursen-28-oic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250811 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS131984-82-2
  • Purity/Analytical Methods: >99.0%
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131984-82-2 / (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9S,10S,12aR,14bS)-9-formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 131984-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131984-82-2
Multi CAS
No
Molecular Formula
C30H46O6
Molecular Weight
502.700000
Exact Mass
502.329439
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
InChIKey
NBJMEEGTJUXGLI-UHVFENMYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
135.85
TPSA
115.06

LogP / Solubility

WLOGP
4.35
MLOGP
3.87
XLogP3
3.8
Consensus LogP
4.01
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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