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CAS 89786-84-5 2α,3α,19,24-Tetrahydroxyurs-12-en-28-oic acid molecular structure lightbox
CAS RN: 89786-84-5

2α,3α,19,24-Tetrahydroxyurs-12-en-28-oic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS89786-84-5
  • Purity/Analytical Methods: >99.0%
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89786-84-5 / (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-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: 89786-84-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89786-84-5
Multi CAS
Yes
Molecular Formula
C30H48O6
Molecular Weight
504.700000
Exact Mass
504.345089
InChI
InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
YCOKATFNRPZIIU-NIZSJLHKSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
136.87
TPSA
118.22

LogP / Solubility

WLOGP
4.15
MLOGP
3.69
XLogP3
4.3
Consensus LogP
4.05
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-2.85

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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