ChemSpider 2D Image | [(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate | C23H25N5O7S2

[(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

  • Molecular FormulaC23H25N5O7S2
  • Average mass547.604 Da
  • Monoisotopic mass547.119568 Da
  • ChemSpider ID51262

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-8a-Methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methylcarbamat [German] [ACD/IUPAC Name]
95056-36-3 [RN]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-[[2-[(4-nitrophenyl)dithio]ethyl]amino]-, (1aS,8S,8aR,8bS)- [ACD/Index Name]
Carbamate de [(1aS,8S,8aR,8bS)-8a-méthoxy-5-méthyl-6-({2-[(4-nitrophényl)disulfanyl]éthyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]méthyle [French] [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-8a-methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
1229647-66-8 [RN]
Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-((2-((4-nitrophenyl)dithio)ethyl)amino)-, (1aS-(1aα,8β,8aα,8bα))-
BMS181174
BMS-181174-01
More...

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

Bms 181174 [DBID]
BMS-181174 [DBID]
Bmy 25067 [DBID]
Bmy-25067 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic disulfide that is mitomycin C in which the amino group at position 7 is replaced by a {2-[(4-nitrophenyl)disulfanyl]ethyl}amino group. It is a derivative of mitomycin C with activity agains t a range of tumour cell lines and xenografts. ChEBI CHEBI:195316

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

Density: 1.6±0.1 g/cm3
Boiling Point: 777.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 424.3±32.9 °C
Index of Refraction: 1.719
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 115.82
ACD/KOC (pH 5.5): 950.07
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.82
ACD/KOC (pH 7.4): 1319.16
Polar Surface Area: 229 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 347.0±5.0 cm3

Click to predict properties on the Chemicalize site


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