ChemSpider 2D Image | 7-nor-ergosterolide | C27H42O3

7-nor-ergosterolide

  • Molecular FormulaC27H42O3
  • Average mass414.621 Da
  • Monoisotopic mass414.313385 Da
  • ChemSpider ID26376270

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aR,5aS,7S,9aS,11aR)-1-[(1R)-1,5-Dimethyl-4-methylenehexyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydro-7-hydroxy-9a,11a-dimethylbenz[d]indeno[4,5-b]pyran-5(1H)-one
(1R,3aR,5aS,7S,9aS,11aR)-7-Hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylen-2-heptanyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-on [German] [ACD/IUPAC Name]
(1R,3aR,5aS,7S,9aS,11aR)-7-Hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylene-2-heptanyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-one [ACD/IUPAC Name]
(1R,3aR,5aS,7S,9aS,11aR)-7-Hydroxy-9a,11a-diméthyl-1-[(2R)-6-méthyl-5-méthylène-2-heptanyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodécahydrobenzo[c]cyclopenta[h]chromén-5(1H)-one [French] [ACD/IUPAC Name]
1175710-03-8 [RN]
7-nor-ergosterolide
Benz[d]indeno[4,5-b]pyran-5(1H)-one, 1-[(1R)-1,5-dimethyl-4-methylenehexyl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydro-7-hydroxy-9a,11a-dimethyl-, (1R,3aR,5aS,7S,9aS,11aR)- [ACD/Index Name]
(1R,3aR,5aS,7S,9aS,11aR)-7-hydroxy-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,3a,5a,6,7,8,9,9a,10,11,11a-dodecahydrobenzo[c]cyclopenta[h]chromen-5(1H)-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 202.4±22.9 °C
Index of Refraction: 1.536
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 129178.38
ACD/KOC (pH 5.5): 158550.52
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129178.38
ACD/KOC (pH 7.4): 158550.52
Polar Surface Area: 47 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 388.7±5.0 cm3

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