ChemSpider 2D Image | neo-Verataline B | C27H41NO9

neo-Verataline B

  • Molecular FormulaC27H41NO9
  • Average mass523.616 Da
  • Monoisotopic mass523.278137 Da
  • ChemSpider ID9071919

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

2H-3,15a-Methanooxepino[3',2':1,2]indeno[5,4-b]quinolizine-16-propanoic acid, octadecahydro-5,5b,6,7,8-pentahydroxy-8,11,16-trimethyl-2-oxo-, (3S,5R,5aS,5bS,6S,7R,7aR,8S,8aS,11S,14aS,14bS,15aR,16S)- [ACD/Index Name]
3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,18R,20S,23S)-12,14,15,16,18-Pentahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricos-23-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,18R,20S,23S)-12,14,15,16,18-Pentahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricos-23-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,18R,20S,23S)-12,14,15,16,18-pentahydroxy-8,12,23-triméthyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricos-23-yl]propanoïqu e [French] [ACD/IUPAC Name]
neo-Verataline B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.2±6.0 kJ/mol
Flash Point: 401.5±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 78.7±5.0 dyne/cm
Molar Volume: 355.5±5.0 cm3

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