ChemSpider 2D Image | (1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1-[(isobutyryloxy)methyl]-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z)-2- methyl-2-butenoate | C31H42O9

(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1-[(isobutyryloxy)methyl]-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z)-2- methyl-2-butenoate

  • Molecular FormulaC31H42O9
  • Average mass558.660 Da
  • Monoisotopic mass558.282898 Da
  • ChemSpider ID23327367

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1-[(isobutyryloxy)methyl]-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z)-2- methyl-2-butenoate [ACD/IUPAC Name]
(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(Acetoxymethyl)-4a,7b-dihydroxy-1-[(isobutyryloxy)methyl]-1,6,8-trimethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl-(2Z)-2- methyl-2-butenoat [German] [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acétoxyméthyl)-4a,7b-dihydroxy-1-[(isobutyryloxy)méthyl]-1,6,8-triméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]ben zo[1,2-e]azulén-9a-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-[(2-methyl-1-oxopropoxy)methyl]-5-oxo-9aH-cyclopr opa[3,4]benz[1,2-e]azulen-9a-yl ester, (2Z)- [ACD/Index Name]
(1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-4a,7b-dihydroxy-1,6,8-trimethyl-1-{[(2-methylpropanoyl)oxy]methyl}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z)-2-methylbut-2-enoate
12-deoxy-16-hydroxyphorbol-13-angelate-16-isobutyrate-20-acetate
2-butenoic acid, 2-methyl-, (1S,1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-[(acetyloxy)methyl]-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,6,8-trimethyl-1-[(2-methyl-1-oxopropoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester, (2Z)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504771/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 201.2±25.0 °C
Index of Refraction: 1.567
Molar Refractivity: 145.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1497.74
ACD/KOC (pH 5.5): 6524.91
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1497.52
ACD/KOC (pH 7.4): 6523.97
Polar Surface Area: 136 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 444.1±5.0 cm3

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