ChemSpider 2D Image | (2E)-5-[(3S,4S,4aR,6aS,12bS,12cS)-3-Hydroxy-4,12c-dimethyl-9,10-bis(3-methyl-2-buten-1-yl)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodecahydrobenzo[6,7]indeno[1,2-b]indol-4-yl]-2-methyl-2-pentenoic acid | C37H51NO3

(2E)-5-[(3S,4S,4aR,6aS,12bS,12cS)-3-Hydroxy-4,12c-dimethyl-9,10-bis(3-methyl-2-buten-1-yl)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodecahydrobenzo[6,7]indeno[1,2-b]indol-4-yl]-2-methyl-2-pentenoic acid

  • Molecular FormulaC37H51NO3
  • Average mass557.806 Da
  • Monoisotopic mass557.386902 Da
  • ChemSpider ID24687787

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-5-[(3S,4S,4aR,6aS,12bS,12cS)-3-Hydroxy-4,12c-dimethyl-9,10-bis(3-methyl-2-buten-1-yl)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodecahydrobenzo[6,7]indeno[1,2-b]indol-4-yl]-2-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-[(3S,4S,4aR,6aS,12bS,12cS)-3-Hydroxy-4,12c-dimethyl-9,10-bis(3-methyl-2-buten-1-yl)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodecahydrobenzo[6,7]indeno[1,2-b]indol-4-yl]-2-methyl-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(3S,4S,4aR,6aS,12bS,12cS)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodecahydro-3-hydroxy-4,12c-dimethyl-9,10-bis(3-methyl-2-buten-1-yl)benz[6,7]indeno[1,2-b]indol-4-yl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-5-[(3S,4S,4aR,6aS,12bS,12cS)-3-hydroxy-4,12c-diméthyl-9,10-bis(3-méthyl-2-butén-1-yl)-1,2,3,4,4a,5,6,6a,7,12,12b,12c-dodécahydrobenzo[6,7]indéno[1,2-b]indol-4-yl]-2-méthyl-2-penténoïque [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 708.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.5±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 170.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.66
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 970029.50
ACD/LogD (pH 7.4): 7.23
ACD/BCF (pH 7.4): 49296.90
ACD/KOC (pH 7.4): 16680.50
Polar Surface Area: 73 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 508.2±3.0 cm3

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