ChemSpider 2D Image | (3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)-11a,13b-Dimethyl-11-[(2R)-6-methyl-2-heptanyl]-6-thioxohexadecahydrocyclopenta[1,2]phenanthro[9,8a-d][1,3]oxathiol-3-yl acetate | C30H48O3S2

(3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)-11a,13b-Dimethyl-11-[(2R)-6-methyl-2-heptanyl]-6-thioxohexadecahydrocyclopenta[1,2]phenanthro[9,8a-d][1,3]oxathiol-3-yl acetate

  • Molecular FormulaC30H48O3S2
  • Average mass520.830 Da
  • Monoisotopic mass520.304504 Da
  • ChemSpider ID9267713
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)-11a,13b-Dimethyl-11-[(2R)-6-methyl-2-heptanyl]-6-thioxohexadecahydrocyclopenta[1,2]phenanthro[9,8a-d][1,3]oxathiol-3-yl acetate [ACD/IUPAC Name]
(3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)-11a,13b-Dimethyl-11-[(2R)-6-methyl-2-heptanyl]-6-thioxohexadecahydrocyclopenta[1,2]phenanthro[9,8a-d][1,3]oxathiol-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)-11a,13b-diméthyl-11-[(2R)-6-méthyl-2-heptanyl]-6-thioxohexadécahydrocyclopenta[1,2]phénanthro[9,8a-d][1,3]oxathiol-3-yle [French] [ACD/IUPAC Name]
Cyclopenta[1,2]phenanthro[9,8a-d][1,3]oxathiole-6-thione, 3-(acetyloxy)-11-[(1R)-1,5-dimethylhexyl]hexadecahydro-11a,13b-dimethyl-, (3S,4aR,7aS,8aS,8bS,11R,11aR,13aS,13bR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 578.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.3±27.1 °C
Index of Refraction: 1.564
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.99
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1655258.63
ACD/LogD (pH 7.4): 8.90
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1655258.63
Polar Surface Area: 93 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 459.1±5.0 cm3

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