ChemSpider 2D Image | petroquinone I | C24H21NO7S

petroquinone I

  • Molecular FormulaC24H21NO7S
  • Average mass467.491 Da
  • Monoisotopic mass467.103882 Da
  • ChemSpider ID35516981

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,14aS,15bR) 6,6-Dioxyde de 2,15b-dihydroxy-14a-méthyl-1,4,5,12,13,14,14a,15b-octahydro-7H-furo[4',3',2':8,9]phénanthro[3,2-e][1,4]thiazino[2,3,4-hi]indole-7,9(2H)-dione [French] [ACD/IUPAC Name]
(2S,14aS,15bR)-2,15b-Dihydroxy-14a-methyl-1,4,5,12,13,14,14a,15b-octahydro-7H-furo[4',3',2':8,9]phenanthro[3,2-e][1,4]thiazino[2,3,4-hi]indol-7,9(2H)-dion-6,6-dioxid [German] [ACD/IUPAC Name]
(2S,14aS,15bR)-2,15b-Dihydroxy-14a-methyl-1,4,5,12,13,14,14a,15b-octahydro-7H-furo[4',3',2':8,9]phenanthro[3,2-e][1,4]thiazino[2,3,4-hi]indole-7,9(2H)-dione 6,6-dioxide [ACD/IUPAC Name]
7H-Furo[4',3',2':8,9]phenanthro[3,2-e][1,4]thiazino[2,3,4-hi]indole-7,9(2H)-dione, 1,4,5,12,13,14,14a,15b-octahydro-2,15b-dihydroxy-14a-methyl-, 6,6-dioxide, (2S,14aS,15bR)- [ACD/Index Name]
petroquinone I

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

Density: 1.7±0.1 g/cm3
Boiling Point: 795.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 435.2±32.9 °C
Index of Refraction: 1.776
Molar Refractivity: 114.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.62
ACD/KOC (pH 5.5): 421.66
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.62
ACD/KOC (pH 7.4): 421.65
Polar Surface Area: 134 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 98.1±5.0 dyne/cm
Molar Volume: 272.7±5.0 cm3

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