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CAS 81263-96-9 “ent-9-Hydroxy-15-oxo-16-kauren-19-oic acid beta-D-glucopyrasyl ester” molecular structure lightbox
CAS RN: 81263-96-9

“ent-9-Hydroxy-15-oxo-16-kauren-19-oic acid beta-D-glucopyrasyl ester”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS81263-96-9
  • Purity/Analytical Methods: >99.0%
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81263-96-9 / [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10R,13R)-10-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Standard CAS: 81263-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81263-96-9
Multi CAS
Yes
Molecular Formula
C26H38O9
Molecular Weight
494.600000
Exact Mass
494.251583
InChI
InChI=1S/C26H38O9/c1-13-14-5-10-26(33)24(3)8-4-7-23(2,16(24)6-9-25(26,11-14)20(13)31)22(32)35-21-19(30)18(29)17(28)15(12-27)34-21/h14-19,21,27-30,33H,1,4-12H2,2-3H3/t14-,15-,16-,17-,18-,19-,21+,23-,24-,25+,26-/m1/s1
InChIKey
PKAGWWDWHSCPAS-CVWRDLPMSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
121.52
TPSA
153.75

LogP / Solubility

WLOGP
0.59
MLOGP
0.56
XLogP3
1
Consensus LogP
0.72
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

Drug-likeness / Medicinal Chemistry

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

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