ChemSpider 2D Image | (2R,5R,7S,8R)-7-{[(4R,5R,6R,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-(methoxymethyl)-3-methyl-3-[ (2S)-2-oxiranyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxine-2,8-diol | C33H52O11

(2R,5R,7S,8R)-7-{[(4R,5R,6R,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-(methoxymethyl)-3-methyl-3-[ (2S)-2-oxiranyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxine-2,8-diol

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID8092805

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 14 defined stereocentres

More details:

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

(2R,5R,7S,8R)-7-{[(4R,5R,6R,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-(methoxymethyl)-3-methyl-3-[ (2S)-2-oxiranyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxin-2,8-diol [German] [ACD/IUPAC Name]
(2R,5R,7S,8R)-7-{[(4R,5R,6R,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-(methoxymethyl)-3-methyl-3-[ (2S)-2-oxiranyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxine-2,8-diol [ACD/IUPAC Name]
(2R,5R,7S,8R)-7-{[(4R,5R,6R,9R,9aE,10aR)-5,9-Dihydroxy-3-isopropyl-9-(méthoxyméthyl)-6,10a-diméthyl-1,2,4,5,6,6a,7,8,9,10a-décahydrodicyclopenta[a,d][8]annulén-4-yl]oxy}-5-(méthoxyméthyl)-3-méthyl-3-[ (2S)-2-oxiranyl]hexahydro-5H-pyrano[3,4-b][1,4]dioxine-2,8-diol [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.7±6.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2756.68
ACD/KOC (pH 5.5): 10097.72
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2756.54
ACD/KOC (pH 7.4): 10097.20
Polar Surface Area: 149 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 480.2±5.0 cm3

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