ChemSpider 2D Image | (1R,4as,5S,6S,8ar)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-c-[ | C44H60Cl2N4O14

(1R,4as,5S,6S,8ar)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-α-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-c-[

  • Molecular FormulaC44H60Cl2N4O14
  • Average mass939.872 Da
  • Monoisotopic mass938.348328 Da
  • ChemSpider ID35034631

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(1R,4as,5S,6S,8ar)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-α-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-c-[
(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-Acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-α-L-talopyranosyl)-4-hydroxy-5-isopropyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylene-1,2,3,4,4a,5,6,8 a-octahydro-1-naphthalenyl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-β-D-ribo-hexopyranoside [ACD/IUPAC Name]
(1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-Acetyl-4-O-carbamoyl-6-desoxy-2-O-methyl-α-L-talopyranosyl)-4-hydroxy-5-isopropyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylen-1,2,3,4,4a,5,6,8 a-octahydro-1-naphthalinyl-2,6-didesoxy-3-C-[(1S)-1-{[(3,4-dichlor-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-β-D-ribo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-méthyl-1H-pyrrol-2-yl)carbonyl]amino}éthyl]-β-D-ribo-hexopyranoside de (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acétyl-4-O-carbamoyl-6-désoxy-2-O-méthyl-α-L -talopyranosyl)-4-hydroxy-5-isopropyl-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-méthyl-4-méthylène-1,2,3,4,4a,5,6,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[3-O-acetyl-4-O-(aminocarbonyl)-6-deoxy-2-O-methyl-α-L-talopyranosyl]-3-[[(1S,2S,4aR,5R,8aS)-5-[[2,6-dideoxy-3-C-[(1S)-1-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino]e thyl]-β-D-ribo-hexopyranosyl]oxy]-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-8-methylene-1-naphthalenyl]carbonyl]-1,5-dihydro-4-hydroxy-5-(1-methylethyl)-, (5S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1009.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.4±3.0 kJ/mol
Flash Point: 564.4±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 230.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 747.86
ACD/KOC (pH 5.5): 2008.51
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 12.91
ACD/KOC (pH 7.4): 34.67
Polar Surface Area: 259 Å2
Polarizability: 91.5±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 663.8±5.0 cm3

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