ChemSpider 2D Image | (1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl valerate | C31H50O4

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl valerate

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID35516751

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl valerate [ACD/IUPAC Name]
(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-Acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, (1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadecahydro-7-hydroxy-1,4a,6a,10b-tetramethyl-6-chrysenyl ester [ACD/Index Name]
Valérate de (1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acétyl-1-éthyl-7-hydroxy-1,4a,6a,10b-tétraméthyl-1,2,3,4,4a,4b,5,6,6a,7,10,10a,10b,11,12,12a-hexadécahydro-6-chrysényle [French] [ACD/IUPAC 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: 560.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 169.3±23.6 °C
Index of Refraction: 1.530
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 7.90
ACD/BCF (pH 5.5): 594197.81
ACD/KOC (pH 5.5): 472661.84
ACD/LogD (pH 7.4): 7.90
ACD/BCF (pH 7.4): 594197.13
ACD/KOC (pH 7.4): 472661.31
Polar Surface Area: 64 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 455.1±5.0 cm3

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