ChemSpider 2D Image | batzelladine B | C40H67N9O4

batzelladine B

  • Molecular FormulaC40H67N9O4
  • Average mass738.018 Da
  • Monoisotopic mass737.531616 Da
  • ChemSpider ID8185799

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2aS,7S,8aR)-7-Heptyl-4-méthyl-2,2a,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacénaphtylène-3-carboxylate de 9-[1-amino-4-({4-[(diaminométhylène)amino]butoxy}carbonyl)-3,5,6,7-tétrahydropyrrolo[1,2-c]pyrimid in-3-yl]nonyle [French] [ACD/IUPAC Name]
1H-5,6,8b-Triazaacenaphthylene-3-carboxylic acid, 7-heptyl-2,2a,5,7,8,8a-hexahydro-4-methyl-, 9-[1-amino-4-[[4-[(diaminomethylene)amino]butoxy]carbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl] nonyl ester, (2aS,7S,8aR)- [ACD/Index Name]
9-[1-Amino-4-({4-[(diaminomethylen)amino]butoxy}carbonyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl-(2aS,7S,8aR)-7-heptyl-4-methyl-2,2a,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylen-3-ca rboxylat [German] [ACD/IUPAC Name]
9-[1-Amino-4-({4-[(diaminomethylene)amino]butoxy}carbonyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (2aS,7S,8aR)-7-heptyl-4-methyl-2,2a,5,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3- carboxylate [ACD/IUPAC Name]
batzelladine B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 831.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.8±3.0 kJ/mol
Flash Point: 456.3±37.1 °C
Index of Refraction: 1.637
Molar Refractivity: 204.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 4
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 6.55
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 3.78
ACD/KOC (pH 7.4): 6.58
Polar Surface Area: 186 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 568.7±7.0 cm3

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