ChemSpider 2D Image | (4xi)-3-O-(4-O-Carbamoyl-2,6-dideoxyhexopyranosyl)-2,4-dideoxy-1-C-{(4S)-4-[(11S,12R,13R)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydro xy-2-pentanyl}-4-methyl-5-(1-propen-1-yl)-L-glycero-pentopyranose | C45H73NO14

(4ξ)-3-O-(4-O-Carbamoyl-2,6-dideoxyhexopyranosyl)-2,4-dideoxy-1-C-{(4S)-4-[(11S,12R,13R)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydro xy-2-pentanyl}-4-methyl-5-(1-propen-1-yl)-L-glycero-pentopyranose

  • Molecular FormulaC45H73NO14
  • Average mass852.059 Da
  • Monoisotopic mass851.503113 Da
  • ChemSpider ID339350

  • defined stereocentres - 5 of 18 defined stereocentres

More details:

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

(4ξ)-3-O-(4-O-Carbamoyl-2,6-dideoxyhexopyranosyl)-2,4-dideoxy-1-C-{(4S)-4-[(11S,12R,13R)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydro xy-2-pentanyl}-4-methyl-5-(1-propen-1-yl)-L-glycero-pentopyranose [ACD/IUPAC Name]
(4ξ)-3-O-(4-O-Carbamoyl-2,6-didesoxyhexopyranosyl)-2,4-didesoxy-1-C-{(4S)-4-[(11S,12R,13R)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxooxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hyd roxy-2-pentanyl}-4-methyl-5-(1-propen-1-yl)-L-glycero-pentopyranose [German] [ACD/IUPAC Name]
(4ξ)-3-O-(4-O-Carbamoyl-2,6-didésoxyhexopyranosyl)-2,4-didésoxy-1-C-{(4S)-4-[(11S,12R,13R)-10,12-dihydroxy-3,17-diméthoxy-7,9,11,13,15-pentaméthyl-18-oxooxacyclooctadéca-4,6,14,16-tétraén-2-yl]-3-hyd roxy-2-pentanyl}-4-méthyl-5-(1-propén-1-yl)-L-glycéro-pentopyranose [French] [ACD/IUPAC Name]
L-glycero-Pentopyranose, 3-O-[4-O-(aminocarbonyl)-2,6-dideoxyhexopyranosyl]-2,4-dideoxy-1-C-[(3S)-3-[(11S,12R,13R)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxooxacyclooctadeca-4,6,14 ;,16-tetraen-2-yl]-2-hydroxy-1-methylbutyl]-4-methyl-5-C-1-propen-1-yl-, (4ξ)- [ACD/Index Name]

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

NCI60_025011 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 960.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.6±6.0 kJ/mol
Flash Point: 534.5±34.3 °C
Index of Refraction: 1.556
Molar Refractivity: 226.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.72
ACD/KOC (pH 5.5): 2647.28
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.71
ACD/KOC (pH 7.4): 2647.25
Polar Surface Area: 226 Å2
Polarizability: 89.8±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 704.7±5.0 cm3

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