ChemSpider 2D Image | 2-{(4S,5S,5aS,9aS)-4-Hydroxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentanedioic acid | C28H37NO8

2-{(4S,5S,5aS,9aS)-4-Hydroxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentanedioic acid

  • Molecular FormulaC28H37NO8
  • Average mass515.595 Da
  • Monoisotopic mass515.251892 Da
  • ChemSpider ID64875107

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2-{(4S,5S,5aS,9aS)-4-Hydroxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentandisäure [German] [ACD/IUPAC Name]
2-{(4S,5S,5aS,9aS)-4-Hydroxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-decahydro-2H-benzo[e]isoindol-2-yl}pentanedioic acid [ACD/IUPAC Name]
Acide 2-{(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-triméthyl-5-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1-oxo-1,3,4,5,5a,6,7,8,9,9a-décahydro-2H-benzo[e]isoindol-2-yl}pentanedioïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 2-[(4S,5S,5aS,9aS)-1,3,4,5,5a,6,7,8,9,9a-decahydro-4-hydroxy-6,6,9a-trimethyl-1-oxo-5-[[(2E,4E,6E)-1-oxo-2,4,6-octatrien-1-yl]oxy]-2H-benz[e]isoindol-2-yl]- [ACD/Index Name]
2-[(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid
Compound NP-018216

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

Density: 1.3±0.1 g/cm3
Boiling Point: 735.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.6±6.0 kJ/mol
Flash Point: 398.8±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.34
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 398.3±5.0 cm3

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