![CAS 87741-77-3 β-D-Glucopyranoside, (3β,12β)-12-hydroxy-20-[(O-β-D-xylopyranosyl-(1→6)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]dammar-24-en-3-yl 2-O-β-D-glucopyranosyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87741-77-3.gif)
CAS RN: 87741-77-3
β-D-Glucopyranoside, (3β,12β)-12-hydroxy-20-[(O-β-D-xylopyranosyl-(1→6)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl)oxy]dammar-24-en-3-yl 2-O-β-D-glucopyranosyl-
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS87741-77-3
- Purity/Analytical Methods: >99.0%
87741-77-3 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
87741-77-3
Multi CAS
Yes
Molecular Formula
C59H100O27
Molecular Weight
1241.400000
Exact Mass
1240.645198
InChI
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,56-,57+,58+,59-/m0/s1
InChIKey
IWDYQBDCEDNTDP-BHPIZNGBSA-N
Computed Properties
Structural Parameters
Heavy atom count
86
Fraction Csp3
0.97
Rotatable bonds
18
H-bond acceptors
27
H-bond donors
17
Molar refractivity
292.84
TPSA
436.21
LogP / Solubility
WLOGP
-3.74
MLOGP
-3.17
XLogP3
-1.8
Consensus LogP
-2.9
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble
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)
-12.95
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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