ChemSpider 2D Image | (1R,7a'R,11a'S,12'S)-5',6',7a',10',11a',12'-Hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide | C30H31NO10

(1R,7a'R,11a'S,12'S)-5',6',7a',10',11a',12'-Hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide

  • Molecular FormulaC30H31NO10
  • Average mass565.568 Da
  • Monoisotopic mass565.194824 Da
  • ChemSpider ID26356148

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,7a'R,11a'S,12'S)-5',6',7a',10',11a',12'-Hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide [ACD/IUPAC Name]
Spiro[cyclohex-2-ene-1,2'(1'H)-cyclopenta[de]naphthacene]-9'-carboxamide, 7',7'a,8',11',11'a,12'-hexahydro-5',6',7'a,10',11'a,12'-hexahydroxy-3'-methoxy-2,6,6-trimethyl-7',8'-dioxo-, (1R,7a'R,11a'S,12 'S)- [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: 862.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±3.0 kJ/mol
Flash Point: 475.2±34.3 °C
Index of Refraction: 1.771
Molar Refractivity: 142.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 4
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 11.30
ACD/KOC (pH 5.5): 41.16
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 103.9±5.0 dyne/cm
Molar Volume: 343.3±5.0 cm3

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