ChemSpider 2D Image | Methyl (2beta,3beta,4beta,5xi,12beta,19alpha)-4-acetoxy-15-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0~3,11~.0~4,9~]octadeca-3(11),4,6,8-tetraen-12-yl]-3-h ydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate | C45H54F2N4O8

Methyl (2β,3β,4β,5ξ,12β,19α)-4-acetoxy-15-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3-h ydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate

  • Molecular FormulaC45H54F2N4O8
  • Average mass816.929 Da
  • Monoisotopic mass816.390991 Da
  • ChemSpider ID60958832

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2β,3β,4β,5ξ,12β,19α)-4-Acétoxy-15-[(12S,14S,16R)-16-(1,1-difluoroéthyl)-12-(méthoxycarbonyl)-1,10-diazatétracyclo[12.3.1.03,11.04,9]octadéca-3(11),4,6,8-tétraén-12-yl]-3-hydroxy- 
16-méthoxy-1-méthyl-6,7-didéhydroaspidospermidine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(4R,6S,8S)-4-(1,1-difluoroethyl)-1,3,4,5,6,7,8,9-octahydro-8-(methoxycarbonyl)-2,6-methano-2H-azecino[4,3-b]indol-8-yl]-3-hydroxy-16 ;-methoxy-1-methyl-, methyl ester, (2β,3β,4β,5ξ,12β,19α)- [ACD/Index Name]
Methyl (2β,3β,4β,5ξ,12β,19α)-4-acetoxy-15-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3-h ydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate [ACD/IUPAC Name]
Methyl-(2β,3β,4β,5ξ,12β,19α)-4-acetoxy-15-[(12S,14S,16R)-16-(1,1-difluorethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3-hy droxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidin-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 214.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 58.10
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 933.51
ACD/KOC (pH 7.4): 3881.27
Polar Surface Area: 134 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 587.1±5.0 cm3

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