ChemSpider 2D Image | (3'R,4S,4aS,6aS,12bS,12cR)-4a-Hydroxy-3'-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxan-4-yl]-12b,12c-dimethyl-8-(3-methyl-2-buten-1-yl)-1,2,4a,5,6,6a,7,12,12b,12c-decahydro- 3H-spiro[benzo[6,7]indeno[1,2-b]indole-4,2'-oxiran]-3-one | C37H49NO6

(3'R,4S,4aS,6aS,12bS,12cR)-4a-Hydroxy-3'-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxan-4-yl]-12b,12c-dimethyl-8-(3-methyl-2-buten-1-yl)-1,2,4a,5,6,6a,7,12,12b,12c-decahydro- 3H-spiro[benzo[6,7]indeno[1,2-b]indole-4,2'-oxiran]-3-one

  • Molecular FormulaC37H49NO6
  • Average mass603.788 Da
  • Monoisotopic mass603.356018 Da
  • ChemSpider ID129186774

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3'R,4S,4aS,6aS,12bS,12cR)-4a-Hydroxy-3'-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxan-4-yl]-12b,12c-dimethyl-8-(3-methyl-2-buten-1-yl)-1,2,4a,5,6,6a,7,12,12b,12c-decahydro- 3H-spiro[benzo[6,7]indeno[1,2-b]indole-4,2'-oxiran]-3-one [ACD/IUPAC Name]
Spiro[benz[6,7]indeno[1,2-b]indole-4(3H),2'-oxiran]-3-one, 1,2,4a,5,6,6a,7,12,12b,12c-decahydro-4a-hydroxy-3'-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methyl-1-propen-1-yl)-1,3-dioxan-4-yl]-12b,12c-dim ethyl-8-(3-methyl-2-buten-1-yl)-, (3'R,4S,4aS,6aS,12bS,12cR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 744.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 403.8±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 170.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 258413.03
ACD/KOC (pH 5.5): 260440.80
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 258413.31
ACD/KOC (pH 7.4): 260441.08
Polar Surface Area: 104 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 479.9±5.0 cm3

Click to predict properties on the Chemicalize site


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