ChemSpider 2D Image | (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-Dihydroxy-4-(1-naphthyl)-2-butanyl]-3-hydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one | C33H44O4

(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-Dihydroxy-4-(1-naphthyl)-2-butanyl]-3-hydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one

  • Molecular FormulaC33H44O4
  • Average mass504.700 Da
  • Monoisotopic mass504.323975 Da
  • ChemSpider ID8566883

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-Dihydroxy-4-(1-naphthyl)-2-butanyl]-3-hydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-on [German] [ACD/IUPAC Name]
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-Dihydroxy-4-(1-naphthyl)-2-butanyl]-3-hydroxy-10,13-dimethylhexadecahydro-6H-cyclopenta[a]phenanthren-6-one [ACD/IUPAC Name]
(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S)-3,4-Dihydroxy-4-(1-naphtyl)-2-butanyl]-3-hydroxy-10,13-diméthylhexadécahydro-6H-cyclopenta[a]phénanthrén-6-one [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: 684.4±45.0 °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: 381.7±25.2 °C
Index of Refraction: 1.606
Molar Refractivity: 147.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3193.05
ACD/KOC (pH 5.5): 11217.73
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3193.04
ACD/KOC (pH 7.4): 11217.71
Polar Surface Area: 78 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 427.2±3.0 cm3

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