ChemSpider 2D Image | nicocortonide | C31H37NO7

nicocortonide

  • Molecular FormulaC31H37NO7
  • Average mass535.628 Da
  • Monoisotopic mass535.257019 Da
  • ChemSpider ID4940815
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(11b)-14,17-(2-butenylidenebis(oxy))-11-hydroxy-21-((4-pyridinylcarbonyl)oxy)pregn-4-ene-3,20-dione
11b,14,17,21-Tetrahydroxypregn-4-ene-3,20-dione Cyclic 14,17-Acetal With Crotonaldehyde 21-Isonicotinate
2-{(1R,2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1Z)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl}-2-oxoethyl isonicotinate [ACD/IUPAC Name]
2-{(1R,2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1Z)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-15-yl}-2-oxoethyl-isonicotinat [German] [ACD/IUPAC Name]
265-754-7 [EINECS]
4490
4-Pyridinecarboxylic acid, 2-[(1R,4aR,4bR,10aR,10bS,11S,12aS)-4b,5,8,9,10,10a,10b,11,12,12a-decahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-3-[(1Z)-1-propen-1-yl]-1,4a-ethano-4aH-phenanthro[1,2-d][1,3]dio xin-1(6H)-yl]-2-oxoethyl ester [ACD/Index Name]
65415-41-0 [RN]
Isonicotinate de 2-{(1R,2R,10R,11S,12S,14S,15R)-12-hydroxy-10,14-diméthyl-7-oxo-17-[(1Z)-1-propén-1-yl]-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-én-15-yl}-2-oxoéthyle [French] [ACD/IUPAC Name]
nicocortonide [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

341BNG318Y [DBID]
UNII:341BNG318Y [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 699.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.0±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.44
ACD/KOC (pH 5.5): 1529.04
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.86
ACD/KOC (pH 7.4): 1532.25
Polar Surface Area: 112 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 408.5±5.0 cm3

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