ChemSpider 2D Image | Methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-4,8,12,22,24-pentahydroxy-23-[(hydroxymethyl)(methyl)amino]-1,12-dimethyl-6,17-dioxo-20,2 5-dioxahexacyclo[19.3.1.0~2,19~.0~5,18~.0~7,16~.0~9,14~]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate | C39H49NO17

Methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-4,8,12,22,24-pentahydroxy-23-[(hydroxymethyl)(methyl)amino]-1,12-dimethyl-6,17-dioxo-20,2 5-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

  • Molecular FormulaC39H49NO17
  • Average mass803.803 Da
  • Monoisotopic mass803.300049 Da
  • ChemSpider ID4451077

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1R,10S,12S,13R,21R,22S,23R,24R)-10-[(6-Désoxy-3-C-méthyl-2,3,4-tri-O-méthyl-α-L-mannopyranosyl)oxy]-4,8,12,22,24-pentahydroxy-23-[(hydroxyméthyl)(méthyl)amino]-1,12-diméthyl-6,17-dioxo-20,25-diox ahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaène-13-carboxylate de méthyle [French] [ACD/IUPAC Name]
2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-4-[(hydroxy methyl)methylamino]-6,13-dimethyl-9,16-dioxo-, methyl ester, (2R,3S,4R,5R,6R,11S,13S,14R)- [ACD/Index Name]
Methyl (1R,10S,12S,13R,21R,22S,23R,24R)-10-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-4,8,12,22,24-pentahydroxy-23-[(hydroxymethyl)(methyl)amino]-1,12-dimethyl-6,17-dioxo-20,2 5-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate [ACD/IUPAC Name]
Methyl-(1R,10S,12S,13R,21R,22S,23R,24R)-10-[(6-desoxy-3-C-methyl-2,3,4-tri-O-methyl-α-L-mannopyranosyl)oxy]-4,8,12,22,24-pentahydroxy-23-[(hydroxymethyl)(methyl)amino]-1,12-dimethyl-6,17-dioxo-20, 25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-13-carboxylat [German] [ACD/IUPAC Name]
NGU

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

Density: 1.5±0.1 g/cm3
Boiling Point: 930.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.8±3.0 kJ/mol
Flash Point: 516.4±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 193.4±0.4 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 105.61
ACD/KOC (pH 5.5): 793.06
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 29.28
Polar Surface Area: 250 Å2
Polarizability: 76.7±0.5 10-24cm3
Surface Tension: 81.1±5.0 dyne/cm
Molar Volume: 524.0±5.0 cm3

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