ChemSpider 2D Image | (2aR,6aR,9aR,11aR,11bS,12aS,12bR,12cR)-2a,4,12b-Trihydroxy-7-isopropyl-9a,11a-dimethyl-2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tetradecahydrofuro[2,3,4-cd]indeno[5',4':4,5]cyclohepta[1,2,3-hi][2]be nzofuran-3(5H)-one | C25H34O6

(2aR,6aR,9aR,11aR,11bS,12aS,12bR,12cR)-2a,4,12b-Trihydroxy-7-isopropyl-9a,11a-dimethyl-2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tetradecahydrofuro[2,3,4-cd]indeno[5',4':4,5]cyclohepta[1,2,3-hi][2]be nzofuran-3(5H)-one

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID58923185

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2aR,6aR,9aR,11aR,11bS,12aS,12bR,12cR)-2a,4,12b-Trihydroxy-7-isopropyl-9a,11a-dimethyl-2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tetradecahydrofuro[2,3,4-cd]indeno[5',4':4,5]cyclohepta[1,2,3-hi][2]be nzofuran-3(5H)-on [German] [ACD/IUPAC Name]
(2aR,6aR,9aR,11aR,11bS,12aS,12bR,12cR)-2a,4,12b-Trihydroxy-7-isopropyl-9a,11a-dimethyl-2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tetradecahydrofuro[2,3,4-cd]indeno[5',4':4,5]cyclohepta[1,2,3-hi][2]be nzofuran-3(5H)-one [ACD/IUPAC Name]
(2aR,6aR,9aR,11aR,11bS,12aS,12bR,12cR)-2a,4,12b-Trihydroxy-7-isopropyl-9a,11a-diméthyl-2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tétradécahydrofuro[2,3,4-cd]indéno[5',4':4,5]cyclohepta[1,2,3-hi][2]be nzofuran-3(5H)-one [French] [ACD/IUPAC Name]
Furo[2,3,4-cd]indeno[5',4':4,5]cyclohept[1,2,3-hi]isobenzofuran-3(5H)-one, 2,2a,6,6a,8,9,9a,10,11,11a,11b,12a,12b,12c-tetradecahydro-2a,4,12b-trihydroxy-9a,11a-dimethyl-7-(1-methylethyl)-, (2aR,6aR,9a R,11aR,11bS,12aS,12bR,12cR)- [ACD/Index Name]
Erinacine S

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 208.0±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.36
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23433.17
ACD/KOC (pH 5.5): 46707.06
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 21669.16
ACD/KOC (pH 7.4): 43191.04
Polar Surface Area: 96 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 317.5±5.0 cm3

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