ChemSpider 2D Image | (1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-3,3,8-trimethyl-1-(2-oxopropyl)-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione | C22H24N2O7

(1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-3,3,8-trimethyl-1-(2-oxopropyl)-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione

  • Molecular FormulaC22H24N2O7
  • Average mass428.435 Da
  • Monoisotopic mass428.158356 Da
  • ChemSpider ID35516792

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-3,3,8-trimethyl-1-(2-oxopropyl)-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylen-2,9(8H)-dion [German] [ACD/IUPAC Name]
(1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-3,3,8-trimethyl-1-(2-oxopropyl)-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione [ACD/IUPAC Name]
(1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-3,3,8-triméthyl-1-(2-oxopropyl)-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaléno[1,6-cd]acénaphtylène-2,9(8H)-dione [French] [ACD/IUPAC Name]
2H,3H-10-Oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dione, 1,3a,4,10a,10b,10c-hexahydro-1,10a,10b-trihydroxy-3,3,8-trimethyl-1-(2-oxopropyl)-, (1S,3aR,9aR,10aR,10bS,10cR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 723.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.1±32.9 °C
Index of Refraction: 1.736
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.31
ACD/KOC (pH 5.5): 591.28
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.10
ACD/KOC (pH 7.4): 588.88
Polar Surface Area: 128 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 92.3±5.0 dyne/cm
Molar Volume: 261.5±5.0 cm3

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