ChemSpider 2D Image | (1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-1-[(1S)-1-hydroxyethyl]-3,3,8-trimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dion e | C21H24N2O7

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

  • Molecular FormulaC21H24N2O7
  • Average mass416.424 Da
  • Monoisotopic mass416.158356 Da
  • ChemSpider ID35516791

  • defined stereocentres - 7 of 7 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-1-[(1S)-1-hydroxyethyl]-3,3,8-trimethyl-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-1-[(1S)-1-hydroxyethyl]-3,3,8-trimethyl-1,3a,4,10a,10b,10c-hexahydro-2H,3H-10-oxa-2a,8-diazacyclopenta[3,4]pentaleno[1,6-cd]acenaphthylene-2,9(8H)-dion e [ACD/IUPAC Name]
(1S,3aR,9aR,10aR,10bS,10cR)-1,10a,10b-Trihydroxy-1-[(1S)-1-hydroxyéthyl]-3,3,8-triméthyl-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-1-[(1S)-1-hydroxyethyl]-3,3,8-trimethyl-, (1S,3aR,9aR,10aR,10bS,1 0cR)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 723.6±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: 391.4±32.9 °C
Index of Refraction: 1.764
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.10
ACD/KOC (pH 5.5): 298.13
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.05
ACD/KOC (pH 7.4): 297.36
Polar Surface Area: 131 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 100.5±5.0 dyne/cm
Molar Volume: 246.5±5.0 cm3

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