ChemSpider 2D Image | speradine F | C21H22N2O7

speradine F

  • Molecular FormulaC21H22N2O7
  • Average mass414.409 Da
  • Monoisotopic mass414.142700 Da
  • ChemSpider ID34982091

  • 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-Acetyl-1,10a,10b-trihydroxy-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-Acetyl-1,10a,10b-trihydroxy-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)-dione [ACD/IUPAC Name]
(1S,3aR,9aR,10aR,10bS,10cR)-1-Acétyl-1,10a,10b-trihydroxy-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-acetyl-1,3a,4,10a,10b,10c-hexahydro-1,10a,10b-trihydroxy-3,3,8-trimethyl-, (1S,3aR,9aR,10aR,10bS,10cR)- [ACD/Index Name]
speradine F

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

Density: 1.7±0.1 g/cm3
Boiling Point: 722.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.7±32.9 °C
Index of Refraction: 1.755
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.54
ACD/KOC (pH 5.5): 1181.09
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.77
ACD/KOC (pH 7.4): 1165.88
Polar Surface Area: 128 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 97.2±5.0 dyne/cm
Molar Volume: 245.4±5.0 cm3

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