ChemSpider 2D Image | (3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-yl 3-(3,4-dihydroxyphenyl)propanoate | C39H60O5

(3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-yl 3-(3,4-dihydroxyphenyl)propanoate

  • Molecular FormulaC39H60O5
  • Average mass608.891 Da
  • Monoisotopic mass608.444092 Da
  • ChemSpider ID129238004

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-yl 3-(3,4-dihydroxyphenyl)propanoate [ACD/IUPAC Name]
(3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalin-3-yl-3-(3,4-dihydroxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)propanoate de (3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-11-hydroxy-4,4,6a,10,10,13a,15b-heptaméthyldocosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a]naphtalén-3-yle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dihydroxy-, (3S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-docosahydro-11-hydroxy-4,4,6a,10,10,13a,15b-heptamethyl-1H-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-yl ester [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: 683.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 201.6±20.8 °C
Index of Refraction: 1.575
Molar Refractivity: 175.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 11.19
ACD/LogD (pH 5.5): 10.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7789345.00
ACD/LogD (pH 7.4): 10.13
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7728554.00
Polar Surface Area: 87 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 531.8±5.0 cm3

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