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]-23-[formyl(methyl)amino]-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-20,25-dioxahexacycl o[19.3.1.0~2,19~.0~5,18~.0~7,16~.0~9,14~]pentacosa-2(19),3,5,7(16),8,14,17-heptaene-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]-23-[formyl(methyl)amino]-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-20,25-dioxahexacycl o[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7(16),8,14,17-heptaene-13-carboxylate

  • Molecular FormulaC39H49NO17
  • Average mass803.803 Da
  • Monoisotopic mass803.300049 Da
  • ChemSpider ID392726

  • 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]-23-[formyl(méthyl)amino]-4,6,8,12,17,22,24-heptahydroxy-1,12-diméthyl-20,25-dioxahexacyclo[19.3 .1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7(16),8,14,17-heptaène-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]-4-(formylmethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,9,10,13,16-he ptahydroxy-6,13-dimethyl-, 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]-23-[formyl(methyl)amino]-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-20,25-dioxahexacycl o[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7(16),8,14,17-heptaene-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]-23-[formyl(methyl)amino]-4,6,8,12,17,22,24-heptahydroxy-1,12-dimethyl-20,25-dioxahexacyc lo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5,7(16),8,14,17-heptaen-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: 942.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.6±3.0 kJ/mol
Flash Point: 523.6±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 198.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.02
ACD/KOC (pH 5.5): 178.36
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.90
ACD/KOC (pH 7.4): 33.78
Polar Surface Area: 253 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 518.6±5.0 cm3

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