ChemSpider 2D Image | (8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 2-amino-2-deoxy-4,6-O-ethylidenehexopyranoside | C29H33NO12

(8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 2-amino-2-deoxy-4,6-O-ethylidenehexopyranoside

  • Molecular FormulaC29H33NO12
  • Average mass587.572 Da
  • Monoisotopic mass587.200256 Da
  • ChemSpider ID23215015

  • defined stereocentres - 2 of 10 defined stereocentres

More details:

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

(8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 2-amino-2-deoxy-4,6-O-ethylidenehexopyranoside [ACD/IUPAC Name]
(8aR,9R)-9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl-2-amino-2-desoxy-4,6-O-ethylidenhexopyranosid [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-4,6-O-éthylidènehexopyranoside de (8aR,9R)-9-(4-hydroxy-3,5-diméthoxyphényl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-5-yle [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-[(2-amino-2-deoxy-4,6-O-ethylidenehexopyranosyl)oxy]-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR)- [ACD/Index Name]
(5R,5aR)-9-(7-Amino-8-hydroxy-2-methyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL344478/

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

NK-611 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 792.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 432.9±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.43
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 30.43
Polar Surface Area: 167 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 384.7±5.0 cm3

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