ChemSpider 2D Image | BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.1~3,7~]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE | C33H36N6O9

BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.13,7]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE

  • Molecular FormulaC33H36N6O9
  • Average mass660.674 Da
  • Monoisotopic mass660.254395 Da
  • ChemSpider ID8238247

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(9S,12S,15S)-12-(2-Amino-2-oxoéthyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaén-9-yl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamate [ACD/IUPAC Name]
BENZYL [12-(2-AMINO-2-OXOETHYL)-4-NITRO-10,13-DIOXO-15-[(PROPYLAMINO)CARBONYL]-2-OXA-11,14-DIAZATRICYCLO[15 .2.2.13,7]DOCOSA-1(19),3(22),4,6,17,20-HEXAEN-9-YL]CARBAMATE
Benzyl-[(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-(propylcarbamoyl)-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3(22),4,6,17,20-hexaen-9-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(9S,12S,15S)-12-(2-amino-2-oxoethyl)-4-nitro-10,13-dioxo-15-[(propylamino)carbonyl]-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-3,5,7(22),17,19,20-hexaen-9-yl]-, phenylmethyl este r [ACD/Index Name]
BIQ

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1059.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.5±3.0 kJ/mol
Flash Point: 594.5±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 171.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.51
ACD/KOC (pH 5.5): 224.21
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 224.07
Polar Surface Area: 224 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 474.8±5.0 cm3

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