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CAS 113270-99-8 (3S)-Hydrangel 8-O-glucoside pentaacetate molecular structure lightbox
CAS RN: 113270-99-8

(3S)-Hydrangel 8-O-glucoside pentaacetate

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  • Product code: starshine_CAS113270-99-8
  • Purity/Analytical Methods: >99.0%
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113270-99-8 / [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3S)-3-(4-acetyloxyphenyl)-1-oxo-3,4-dihydroisochromen-8-yl]oxy]oxan-2-yl]methyl acetate

(3R)-Hydrangel 8-O-glucoside pentaacetate | [3,4,5-triacetyloxy-6-[[3-(4-acetyloxyphenyl)-1-oxo-3,4-dihydroisochromen-8-yl]oxy]oxan-2-yl]methyl acetate | (3S)-Hydrangel 8-O-glucoside pentaacetate

Standard CAS: 113270-99-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113270-99-8
Multi CAS
Yes
Molecular Formula
C31H32O14
Molecular Weight
628.600000
Exact Mass
628.179206
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C(=O)O[C@@H](C3)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H32O14/c1-15(32)38-14-25-27(40-17(3)34)28(41-18(4)35)29(42-19(5)36)31(45-25)44-23-8-6-7-21-13-24(43-30(37)26(21)23)20-9-11-22(12-10-20)39-16(2)33/h6-12,24-25,27-29,31H,13-14H2,1-5H3/t24-,25+,27+,28-,29+,31+/m0/s1
InChIKey
AVJCERHUOKLBBK-JFSLVGESSA-N
Synonyms
(3R)-Hydrangel 8-O-glucoside pentaacetate [3,4,5-triacetyloxy-6-[[3-(4-acetyloxyphenyl)-1-oxo-3,4-dihydroisochromen-8-yl]oxy]oxan-2-yl]methyl acetate (3S)-Hydrangel 8-O-glucoside pentaacetate C31H32O14 MFCD20261033

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
14
Molar refractivity
148.64
TPSA
176.26

LogP / Solubility

WLOGP
2.53
MLOGP
2.28
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.76

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
7.5

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