![CAS 96087-14-8 (1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6β-(3-hydroxybenzoyloxy)-7α-methylcyclopenta[c]pyran-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/96087-14-8.gif)
CAS RN: 96087-14-8
(1S)-1α-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-6β-(3-hydroxybenzoyloxy)-7α-methylcyclopenta[c]pyran-4-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS96087-14-8
- Purity/Analytical Methods: >99.0%
96087-14-8 / (1S,4aS,6R,7R,7aS)-6-(3-hydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Basic Information
CAS
96087-14-8
Multi CAS
Yes
Molecular Formula
C23H28O12
Molecular Weight
496.500000
Exact Mass
496.158076
InChI
InChI=1S/C23H28O12/c1-9-14(33-21(31)10-3-2-4-11(25)5-10)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(28)18(27)17(26)15(7-24)34-23/h2-5,8-9,12,14-19,22-28H,6-7H2,1H3,(H,29,30)
InChIKey
BSMWQZICWPFTBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
6
Molar refractivity
113.52
TPSA
192.44
LogP / Solubility
WLOGP
-0.67
MLOGP
-0.55
XLogP3
0.2
Consensus LogP
-0.34
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
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)
-6.22
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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