![CAS 81720-05-0 [(1aS,1bα,5aα,6aβ)-1a,1b,2,5a,6,6a-Hexahydro-6α-hydroxy-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]6-O-α-D-galactopyranosyl-β-D-glucopyranoside molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81720-05-0.gif)
CAS RN: 81720-05-0
[(1aS,1bα,5aα,6aβ)-1a,1b,2,5a,6,6a-Hexahydro-6α-hydroxy-1aβ-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]6-O-α-D-galactopyranosyl-β-D-glucopyranoside
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: starshine_CAS81720-05-0
- Purity/Analytical Methods: >99.0%
81720-05-0 / (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Basic Information
CAS
81720-05-0
Multi CAS
Yes
Molecular Formula
C21H32O15
Molecular Weight
524.500000
Exact Mass
524.174120
InChI
InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21-/m1/s1
InChIKey
DTNSOISBYQKHCS-XTOBSYSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
9
Molar refractivity
109.18
TPSA
240.75
LogP / Solubility
WLOGP
-5.77
MLOGP
-5.04
XLogP3
-5.4
Consensus LogP
-5.4
Log S (ESOL)
1
Class (ESOL)
Highly soluble
Log S (Ali)
0.3
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.88
Class (SILICOS-IT)
Highly 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)
-10.01
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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