ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E)-2-nonenoate | C31H44O7

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E)-2-nonenoate

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID4950733

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2E)-2-nonenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-(2E)-2-nonenoat [German] [ACD/IUPAC Name]
(2E)-2-Nonénoate de (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulén-9a-yle [French] [ACD/IUPAC Name]
2-Nonenoic acid, (1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, (2E)- [ACD/Index Name]
12-Deoxyphorbol-13-nonenoate-20-acetate
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-α,1b-β,4,4a,7a-α,7b,8,9,9a-decahydro-4a-β,7b-α,9a-α-trihydroxy-3-(hydroxymethyl)-1,1,6,8-α-tetramethyl-, 3-acetate 9a-nonenoate
74486-15-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 195.5±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33061.92
ACD/KOC (pH 5.5): 59774.89
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33057.82
ACD/KOC (pH 7.4): 59767.48
Polar Surface Area: 110 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 440.9±5.0 cm3

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