ChemSpider 2D Image | (2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)-10-(Acetoxymethyl)-6a-hydroxy-4,4,7a,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-2,3,11-triyl triacetate | C38H60O9

(2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)-10-(Acetoxymethyl)-6a-hydroxy-4,4,7a,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-2,3,11-triyl triacetate

  • Molecular FormulaC38H60O9
  • Average mass660.878 Da
  • Monoisotopic mass660.423706 Da
  • ChemSpider ID33823621

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)-10-(Acetoxymethyl)-6a-hydroxy-4,4,7a,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalene-2,3,11-triyl triacetate [ACD/IUPAC Name]
(2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)-10-(Acetoxymethyl)-6a-hydroxy-4,4,7a,10,13a,15b-hexamethyldocosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalin-2,3,11-triyl-triacetat [German] [ACD/IUPAC Name]
6aH-Cyclohepta[1,2-a:5,4-a']dinaphthalene-2,3,6a,11-tetrol, 10-[(acetyloxy)methyl]docosahydro-4,4,7a,10,13a,15b-hexamethyl-, 2,3,11-triacetate, (2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)- [ACD/Index Name]
Triacétate de (2R,3S,4aR,6aS,7aS,9aR,10S,11R,13aR,13bS,15aR,15bS)-10-(acétoxyméthyl)-6a-hydroxy-4,4,7a,10,13a,15b-hexaméthyldocosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a]naphtalène-2,3,11-triyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 652.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±6.0 kJ/mol
Flash Point: 186.4±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 176.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 412645.16
ACD/KOC (pH 5.5): 364084.78
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 412645.16
ACD/KOC (pH 7.4): 364084.78
Polar Surface Area: 125 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 568.8±5.0 cm3

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