ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E,4E,6E,8E)-2,4,6 ,8-tetradecatetraenoate | C36H48O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E,4E,6E,8E)-2,4,6 ,8-tetradecatetraenoate

  • Molecular FormulaC36H48O8
  • Average mass608.761 Da
  • Monoisotopic mass608.334900 Da
  • ChemSpider ID4941926

  • 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)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2E,4E,6E,8E)-2,4,6 ,8-tetradecatetraenoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-(2E,4E,6E,8E)-2,4,6 ,8-tetradecatetraenoat [German] [ACD/IUPAC Name]
(2E,4E,6E,8E)-2,4,6,8-Tétradécatétraénoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4a,7b-dihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3 ,4]benzo[1,2-e]azulén-9-yle [French] [ACD/IUPAC Name]
2,4,6,8-Tetradecatetraenoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[ 1,2-e]azulen-9-yl ester, (2E,4E,6E,8E)- [ACD/Index Name]
12-O-Tetradeca-2,4,6,8-tetranoylphorbol-13-acetate
12-O-Tetradeca-2-cis,4-trans,6,8-tetraenoylphorbol-13-acetate
2,4,6,8-Tetradecatetraenoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
2,4,6,8-Tetradecatetraenoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα))-
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-3-hydroxymethyl-4a-α,7b-α,9-β,9a-α-tetrahydroxy-1,1,6,8-α-tetramethyl-, 9a-acetate, 9-tetradeca-2,4,6,8-tetraenoate, (2Z,4E)-
64604-09-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2319821 [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: 731.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 223.1±26.4 °C
Index of Refraction: 1.588
Molar Refractivity: 167.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46837.50
ACD/KOC (pH 5.5): 76699.55
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46830.56
ACD/KOC (pH 7.4): 76688.18
Polar Surface Area: 130 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 499.0±5.0 cm3

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