ChemSpider 2D Image | 4-{[2,3-Bis(stearoyloxy)propyl]disulfanyl}benzyl (1aS,8S,8aR,8bS)-6-amino-8-[(carbamoyloxy)methyl]-8a-methoxy-5-methyl-4,7-dioxo-1a,4,7,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-1(2H)-ca rboxylate | C62H98N4O11S2

4-{[2,3-Bis(stearoyloxy)propyl]disulfanyl}benzyl (1aS,8S,8aR,8bS)-6-amino-8-[(carbamoyloxy)methyl]-8a-methoxy-5-methyl-4,7-dioxo-1a,4,7,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-1(2H)-ca rboxylate

  • Molecular FormulaC62H98N4O11S2
  • Average mass1139.592 Da
  • Monoisotopic mass1138.667358 Da
  • ChemSpider ID8117254

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1aS,8S,8aR,8bS)-6-Amino-8-[(carbamoyloxy)méthyl]-8a-méthoxy-5-méthyl-4,7-dioxo-1a,4,7,8,8a,8b-hexahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indole-1(2H)-carboxylate de 4-{[2,3-bis(stearoyloxy)propyl]disul fanyl}benzyle [French] [ACD/IUPAC Name]
4-{[2,3-Bis(stearoyloxy)propyl]disulfanyl}benzyl (1aS,8S,8aR,8bS)-6-amino-8-[(carbamoyloxy)methyl]-8a-methoxy-5-methyl-4,7-dioxo-1a,4,7,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-1(2H)-ca rboxylate [ACD/IUPAC Name]
4-{[2,3-Bis(stearoyloxy)propyl]disulfanyl}benzyl-(1aS,8S,8aR,8bS)-6-amino-8-[(carbamoyloxy)methyl]-8a-methoxy-5-methyl-4,7-dioxo-1a,4,7,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-1(2H)-car boxylat [German] [ACD/IUPAC Name]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-1(2H)-carboxylic acid, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1a,4,7,8,8a,8b-hexahydro-8a-methoxy-5-methyl-4,7-dioxo-, [4-[[2,3-bis[(1-oxooctadecyl)oxy]propyl]di thio]phenyl]methyl ester, (1aS,8S,8aR,8bS)- [ACD/Index Name]
303983-00-8 [RN]
JNJ-27548547
PROMITIL

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1053.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.6±3.0 kJ/mol
Flash Point: 591.2±34.3 °C
Index of Refraction: 1.573
Molar Refractivity: 317.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 48
#Rule of 5 Violations: 3
ACD/LogP: 20.08
ACD/LogD (pH 5.5): 18.15
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 18.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 257 Å2
Polarizability: 125.7±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 962.3±5.0 cm3

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