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CAS 13850-16-3 2α,19α－Dihydroxyursolic acid molecular structure lightbox
CAS RN: 13850-16-3

2α,19α－Dihydroxyursolic acid

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260215 10mg In stock Shanghai Inquiry
Batchno.20260507 1mg In stock Shanghai Inquiry
Batchno.20260311 25mg In stock Shanghai Inquiry
Batchno.20250920 50mg In stock Shanghai Inquiry
Batchno.20251024 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS13850-16-3
  • Purity/Analytical Methods: >99.0%
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13850-16-3 / (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 13850-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13850-16-3
Multi CAS
No
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
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@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/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/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1
InChIKey
OXVUXGFZHDKYLS-BLIWDXROSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.46
TPSA
97.99

LogP / Solubility

WLOGP
5.18
MLOGP
4.59
XLogP3
5
Consensus LogP
4.92
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
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
9

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