ChemSpider 2D Image | (4S,4aS,6S,8aS)-4,6-Dihydroxy-2-{(1R,2R,3R)-2-(2-hydroxyethyl)-3-[(2S,3S)-3-hydroxy-6-methyl-5-methylene-2-heptanyl]-2-methylcyclopentyl}-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone | C28H46O5

(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-{(1R,2R,3R)-2-(2-hydroxyethyl)-3-[(2S,3S)-3-hydroxy-6-methyl-5-methylene-2-heptanyl]-2-methylcyclopentyl}-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID40256799

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-{(1R,2R,3R)-2-(2-hydroxyethyl)-3-[(2S,3S)-3-hydroxy-6-methyl-5-methylen-2-heptanyl]-2-methylcyclopentyl}-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-{(1R,2R,3R)-2-(2-hydroxyéthyl)-3-[(2S,3S)-3-hydroxy-6-méthyl-5-méthylène-2-heptanyl]-2-méthylcyclopentyl}-8a-méthyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4S,4aS,6S,8aS)-4,6-Dihydroxy-2-{(1R,2R,3R)-2-(2-hydroxyethyl)-3-[(2S,3S)-3-hydroxy-6-methyl-5-methylene-2-heptanyl]-2-methylcyclopentyl}-8a-methyl-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone [ACD/IUPAC Name]
1(4H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-4,6-dihydroxy-2-[(1R,2R,3R)-3-[(1S,2S)-2-hydroxy-1,5-dimethyl-4-methylenehexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-, (4S,4aS,6S,8aS)- [ACD/Index 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: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 343.2±28.0 °C
Index of Refraction: 1.544
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.31
ACD/KOC (pH 5.5): 2623.10
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.31
ACD/KOC (pH 7.4): 2623.09
Polar Surface Area: 98 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 415.1±3.0 cm3

Click to predict properties on the Chemicalize site


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