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CAS 176983-21-4 2alpha,19alpha-Dihydroxy-3-oxo-urs-12-en-28-oic acid molecular structure lightbox
CAS RN: 176983-21-4

2alpha,19alpha-Dihydroxy-3-oxo-urs-12-en-28-oic acid

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2 package records0 with current stock2 grade groups
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Batchno.20260206 1mg Out of stock Inquiry
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Batchno.20260208 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS176983-21-4
  • Purity/Analytical Methods: >99.0%
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176983-21-4 / (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

Standard CAS: 176983-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176983-21-4
Multi CAS
No
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1
InChIKey
LJORXTIGOHMBOS-OTRVPSFMSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
134.46
TPSA
94.83

LogP / Solubility

WLOGP
5.38
MLOGP
4.77
XLogP3
5.1
Consensus LogP
5.08
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.41
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)
-1.87

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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