ChemSpider 2D Image | nigricanoside A | C45H76O16

nigricanoside A

  • Molecular FormulaC45H76O16
  • Average mass873.075 Da
  • Monoisotopic mass872.513306 Da
  • ChemSpider ID34559483

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

nigricanoside A
(2R)-2,3-Dihydroxypropyl 6-O-[(4Z,7S,8E,10R,11S,13Z)-1-carboxy-10-{[(4Z,7S,8R,9E,11S)-15-carboxy-8,11-dihydroxy-4,9-pentadecadien-7-yl]oxy}-11-hydroxy-4,8,13-nonadecatrien-7-yl]-β-D-galactopyranosi de [ACD/IUPAC Name]
(2R)-2,3-Dihydroxypropyl-6-O-[(4Z,7S,8E,10R,11S,13Z)-1-carboxy-10-{[(4Z,7S,8R,9E,11S)-15-carboxy-8,11-dihydroxy-4,9-pentadecadien-7-yl]oxy}-11-hydroxy-4,8,13-nonadecatrien-7-yl]-β-D-galactopyranosi d [German] [ACD/IUPAC Name]
6-O-[(4Z,7S,8E,10R,11S,13Z)-1-Carboxy-10-{[(4Z,7S,8R,9E,11S)-15-carboxy-8,11-dihydroxy-4,9-pentadécadién-7-yl]oxy}-11-hydroxy-4,8,13-nonadécatrién-7-yl]-β-D-galactopyranoside de (2R)-2,3-dihydroxyp ropyle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (2R)-2,3-dihydroxypropyl 6-O-[(1S,2E,4R,5S,7Z)-1-[(2Z)-6-carboxy-2-hexen-1-yl]-4-[[(1S,2R,3E,5S)-9-carboxy-1-[(2Z)-2-hexen-1-yl]-2,5-dihydroxy-3-nonen-1-yl]oxy]-5-hydroxy-2,7 -tridecadien-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1010.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 167.1±6.0 kJ/mol
Flash Point: 286.7±27.8 °C
Index of Refraction: 1.568
Molar Refractivity: 230.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 4
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 18.65
ACD/KOC (pH 5.5): 99.51
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 91.3±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 704.0±5.0 cm3

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