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CAS 81263-98-1 “ent-6,9-Dihydroxy-15-oxo-16-kauren-19-oic acid beta-D-glucopyrasyl ester” molecular structure lightbox
CAS RN: 81263-98-1

“ent-6,9-Dihydroxy-15-oxo-16-kauren-19-oic acid beta-D-glucopyrasyl ester”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS81263-98-1
  • Purity/Analytical Methods: >99.0%
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81263-98-1 / [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,13R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Standard CAS: 81263-98-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81263-98-1
Multi CAS
Yes
Molecular Formula
C26H38O10
Molecular Weight
510.600000
Exact Mass
510.246497
InChI
InChI=1S/C26H38O10/c1-12-13-5-8-26(34)24(3)7-4-6-23(2,19(24)14(28)10-25(26,9-13)20(12)32)22(33)36-21-18(31)17(30)16(29)15(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13-,14?,15-,16-,17+,18-,19-,21+,23-,24-,25-,26-/m1/s1
InChIKey
NRUSGLWZCNYPPQ-JAOGDEBQSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.85
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
6
Molar refractivity
122.91
TPSA
173.98

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.35
XLogP3
-0.2
Consensus LogP
-0.33
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-6.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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