ChemSpider 2D Image | (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-Acetoxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-methylpentanoate | C28H44O8

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-Acetoxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-methylpentanoate

  • Molecular FormulaC28H44O8
  • Average mass508.644 Da
  • Monoisotopic mass508.303619 Da
  • ChemSpider ID110526

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-Acetoxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-methylpentanoate [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-Acetoxy-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl-4-methylpentanoat [German] [ACD/IUPAC Name]
4-Méthylpentanoate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acétoxy-10,10b-dihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-6-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester [ACD/Index Name]
NKH477

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 176.0±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3939.14
ACD/KOC (pH 5.5): 13037.11
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3937.26
ACD/KOC (pH 7.4): 13030.90
Polar Surface Area: 119 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 434.1±5.0 cm3

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