ChemSpider 2D Image | (2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-Dihydroxy-1-isopropenyl-4,4,6,6,12,15a,15b-heptamethyl-2-oxo-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-4H-benzo[6,7]indeno[1,2-b]pyrano [3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-2,4-pentadienoic acid | C43H53NO6

(2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-Dihydroxy-1-isopropenyl-4,4,6,6,12,15a,15b-heptamethyl-2-oxo-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-4H-benzo[6,7]indeno[1,2-b]pyrano [3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-2,4-pentadienoic acid

  • Molecular FormulaC43H53NO6
  • Average mass679.884 Da
  • Monoisotopic mass679.387268 Da
  • ChemSpider ID23132329

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-Dihydroxy-1-isopropenyl-4,4,6,6,12,15a,15b-heptamethyl-2-oxo-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-4H-benzo[6,7]indeno[1,2-b]pyrano [3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-Dihydroxy-1-isopropenyl-4,4,6,6,12,15a,15b-heptamethyl-2-oxo-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-4H-benzo[6,7]indeno[1,2-b]pyrano [3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
(2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-dihydroxy-4,4,6,6,12,15a,15b-heptamethyl-2-oxo-1-(prop-1-en-2-yl)-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-4H-benzo[6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methylpenta-2,4-dienoic acid
2,4-Pentadienoic acid, 5-[(1S,3S,11aR,12S,13S,15aS,15bS)-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-3,13-dihydroxy-4,4,6,6,12,15a,15b-heptamethyl-1-(1-methylethenyl)-2-oxo-4H-benz[6,7 ]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-, (2E,4E)- [ACD/Index Name]
2,4-pentadienoic acid, 5-[(1S,3S,11aR,12S,13S,15aS,15bS)-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadecahydro-3,13-dihydroxy-4,4,6,6,12,15a,15b-heptamethyl-1-(1-methylethenyl)-2-oxo-4H-benz[6,7]indeno[1,2-b]pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-methyl-, (2E,4E)-
Acide (2E,4E)-5-[(1S,3S,11aR,12S,13S,15aS,15bS)-3,13-dihydroxy-1-isopropényl-4,4,6,6,12,15a,15b-heptaméthyl-2-oxo-1,2,3,3a,6,9,9a,10,11,11a,12,13,14,15,15a,15b-hexadécahydro-4H-benzo[6,7]indéno[1,2-b] pyrano[3',4':4,5]cyclopenta[1,2-f]pyrrolo[3,2,1-hi]indol-12-yl]-2-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 832.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 457.0±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 190.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 71065.66
ACD/KOC (pH 5.5): 59763.15
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 1130.13
ACD/KOC (pH 7.4): 950.39
Polar Surface Area: 109 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 516.9±7.0 cm3

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