ChemSpider 2D Image | (3aS,6R,6aR,8S,9aR,9bS)-6-Hydroxy-6-methyl-3,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl 2,6-bis-O-[(4-hydroxyphenyl)acetyl]-beta-D-glucopyranoside | C37H42O13

(3aS,6R,6aR,8S,9aR,9bS)-6-Hydroxy-6-methyl-3,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl 2,6-bis-O-[(4-hydroxyphenyl)acetyl]-β-D-glucopyranoside

  • Molecular FormulaC37H42O13
  • Average mass694.722 Da
  • Monoisotopic mass694.262512 Da
  • ChemSpider ID17250147

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3aS,6R,6aR,8S,9aR,9bS)-6-Hydroxy-6-methyl-3,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-8-yl 2,6-bis-O-[(4-hydroxyphenyl)acetyl]-β-D-glucopyranoside [ACD/IUPAC Name]
(3aS,6R,6aR,8S,9aR,9bS)-6-Hydroxy-6-methyl-3,9-dimethylen-2-oxododecahydroazuleno[4,5-b]furan-8-yl-2,6-bis-O-[(4-hydroxyphenyl)acetyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2,6-Bis-O-[2-(4-hydroxyphényl)acétyl]-β-D-glucopyranoside de (3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-méthyl-3,9-diméthylène-2-oxododécahydroazuléno[4,5-b]furan-8-yle [French] [ACD/IUPAC Name]
Azuleno[4,5-b]furan-2(3H)-one, 8-[[2,6-bis-O-[2-(4-hydroxyphenyl)acetyl]-β-D-glucopyranosyl]oxy]decahydro-6-hydroxy-6-methyl-3,9-bis(methylene)-, (3aS,6R,6aR,8S,9aR,9bS)- [ACD/Index Name]
(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-8-yl 2,6-bis-O-[(4-hydroxyphenyl)acetyl]-β-D-glucopyranoside
10α-hydroxy-3β-O-[2,6-di(p-hydroxyphenylacetyl)-β-glucopylanosyl]guaia-4(15),11(13)-dieno-12,6α-lactone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 896.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 279.2±27.8 °C
Index of Refraction: 1.644
Molar Refractivity: 174.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.79
ACD/KOC (pH 5.5): 1291.26
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.57
ACD/KOC (pH 7.4): 1281.13
Polar Surface Area: 199 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 482.2±5.0 cm3

Click to predict properties on the Chemicalize site


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