ChemSpider 2D Image | 1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-7-phenyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-([1,3]oxazolo[4,5-b]pyridi n-2-ylsulfanyl)ethanone | C34H36N4O4S

1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-7-phenyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-([1,3]oxazolo[4,5-b]pyridi n-2-ylsulfanyl)ethanone

  • Molecular FormulaC34H36N4O4S
  • Average mass596.739 Da
  • Monoisotopic mass596.245728 Da
  • ChemSpider ID28504358

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-7-phenyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-([1,3]oxazolo[4,5-b]pyridi n-2-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-dimethyl-7-phenyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-([1,3]oxazolo[4,5-b]pyridi n-2-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-Dihydroxy-10a,12a-diméthyl-7-phényl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tétradécahydrocyclopenta[5,6]naphto[1,2-f]indazol-1-yl]-2-([1,3]oxazolo[4,5-b]pyridin -2-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(oxazolo[4,5-b]pyridin-2-ylthio)-1-[(1R,3aS,3bS,10aR,10bS,11S,12aS)-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydro-1,11-dihydroxy-10a,12a-dimethyl-7-phenylcyclopenta[5,6]naphth[1,2- f]indazol-1-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 769.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.5±3.0 kJ/mol
Flash Point: 419.2±35.7 °C
Index of Refraction: 1.755
Molar Refractivity: 165.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5189.87
ACD/KOC (pH 5.5): 15881.66
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5190.06
ACD/KOC (pH 7.4): 15882.23
Polar Surface Area: 140 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 402.9±7.0 cm3

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