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CAS 173991-81-6 22-Hydroxy-3-oxo-12-ursen-30-oic acid molecular structure lightbox
CAS RN: 173991-81-6

22-Hydroxy-3-oxo-12-ursen-30-oic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS173991-81-6
  • Purity/Analytical Methods: >99.0%
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173991-81-6 / (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Standard CAS: 173991-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173991-81-6
Multi CAS
No
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O
InChI
InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
InChIKey
QGMNTKNSMLYTKS-BHHXOIJJSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
133
TPSA
74.6

LogP / Solubility

WLOGP
6.27
MLOGP
5.55
XLogP3
5.9
Consensus LogP
5.91
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
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)
-1.14

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
8.5

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