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CAS 166338-14-3 β-D-Glucopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- (9CI) molecular structure lightbox
CAS RN: 166338-14-3

β-D-Glucopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- (9CI)

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  • Product code: starshine_CAS166338-14-3
  • Purity/Analytical Methods: >99.0%
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166338-14-3 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 166338-14-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166338-14-3
Multi CAS
No
Molecular Formula
C48H78O18
Molecular Weight
943.100000
Exact Mass
942.518816
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-22-30(52)32(54)36(58)40(62-22)66-38-24(19-60-39-35(57)33(55)31(53)23(18-49)63-39)64-41(37(59)34(38)56)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,43-,44-,45+,46-,47+,48-/m0/s1
InChIKey
ZDKCXSMMRXSSDE-USKWYDBASA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
18
H-bond donors
11
Molar refractivity
229.46
TPSA
287.14

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.26
XLogP3
0.4
Consensus LogP
-0.09
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.54
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)
-8.76

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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