ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9 a-yl decanoate | C35H52O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9 a-yl decanoate

  • Molecular FormulaC35H52O8
  • Average mass600.783 Da
  • Monoisotopic mass600.366211 Da
  • ChemSpider ID4572440

  • 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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9 a-yl decanoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-{[(2Z)-2-methyl-2-butenoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9 a-yl-decanoat [German] [ACD/IUPAC Name]
Décanoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-9-{[(2Z)-2-méthyl-2-butenoyl]oxy}-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]
Decanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-9aH-cyclopropa[3 ,4]benz[1,2-e]azulen-9a-yl ester [ACD/Index Name]
59086-92-9 [RN]
Phorbol 12-tigliate 13-decanoate

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

NSC262642 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 696.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.6±6.0 kJ/mol
Flash Point: 210.4±25.0 °C
Index of Refraction: 1.563
Molar Refractivity: 163.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 448440.94
ACD/KOC (pH 5.5): 386422.47
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 448369.06
ACD/KOC (pH 7.4): 386360.53
Polar Surface Area: 130 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 502.8±5.0 cm3

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