ChemSpider 2D Image | (5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-
6(5aH)-one | C29H32O13

(5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol- 6(5aH)-one

  • Molecular FormulaC29H32O13
  • Average mass588.557 Da
  • Monoisotopic mass588.184265 Da
  • ChemSpider ID10131777
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol- 6(5aH)-on [German] [ACD/IUPAC Name]
(5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol- 6(5aH)-one [ACD/IUPAC Name]
(5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-methylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one (non-preferred name)
(5R,5aR,8aR,9S)-9-{[(2R,4aR,6R,7R,8aS)-7,8a-Dihydroxy-2-méthylhexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-5-(4-hydroxy-3,5-diméthoxyphényl)-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6 (5aH)-one [French] [ACD/IUPAC Name]
4′-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-β-D-glucopyranoside)
Lastet
VP-16-213

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

E1383_SIGMA [DBID]
EU-0100420 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 806.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.0±3.0 kJ/mol
Flash Point: 266.6±27.8 °C
Index of Refraction: 1.664
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.75
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 105.43
Polar Surface Area: 161 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 377.7±5.0 cm3

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