ChemSpider 2D Image | S-[(3S,4S,6S)-6-({[(3S,4S)-5-{[(2S,5S)-5-(Ethylamino)-2-{[(5Z,9R)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfinothioyl)sulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-d iyn-2-yl]oxy}-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,5S)-3,5-dihydroxy-4-methoxy-6-methylte trahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimet | C55H74IN3O21S4

S-[(3S,4S,6S)-6-({[(3S,4S)-5-{[(2S,5S)-5-(Ethylamino)-2-{[(5Z,9R)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfinothioyl)sulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-d iyn-2-yl]oxy}-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,5S)-3,5-dihydroxy-4-methoxy-6-methylte trahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimet

  • Molecular FormulaC55H74IN3O21S4
  • Average mass1368.348 Da
  • Monoisotopic mass1367.274048 Da
  • ChemSpider ID21429649

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 19 defined stereocentres

More details:

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

4-{[(2S,3R,5S)-3,5-Dihydroxy-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-diméthoxy-2-méthylbenzènecarbothioate de S-[(3S,4S,6S)-6-({[(3S,4S)-5-{[(2S,5S)-5-(éthylamino)-2-{[(5Z,9R)-9-hyd roxy-12-[(méthoxycarbonyl)amino]-13-{2-[(méthylsulfinothioyl)sulfanyl]éthylidène}-11-oxobicyclo[7.3.1]tridéca-1(12),5-diène-3,7-diyn-2-yl]oxy}-4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-2-méthyl tétrahydro-2H-pyran-3-yl]amino}oxy)-4-hydrox [French] [ACD/IUPAC Name]
S-[(3S,4S,6S)-6-({[(3S,4S)-5-{[(2S,5S)-5-(Ethylamino)-2-{[(5Z,9R)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfinothioyl)sulfanyl]ethyliden}-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-dii n-2-yl]oxy}-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]-4-{[(2S,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyltetr ahydro-2H-pyran-2-yl]oxy}-3-iod-5,6-dimethox [German] [ACD/IUPAC Name]
S-[(3S,4S,6S)-6-({[(3S,4S)-5-{[(2S,5S)-5-(Ethylamino)-2-{[(5Z,9R)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-{2-[(methylsulfinothioyl)sulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-d iyn-2-yl]oxy}-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,5S)-3,5-dihydroxy-4-methoxy-6-methylte trahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimet [ACD/IUPAC Name]

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

Density: 1.6±0.0 g/cm3
Boiling Point: 1289.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 202.3±0.0 kJ/mol
Flash Point: 733.3±0.0 °C
Index of Refraction: 1.654
Molar Refractivity: 314.8±0.0 cm3
#H bond acceptors: 24
#H bond donors: 8
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 4
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 23831.40
ACD/KOC (pH 5.5): 7265.37
ACD/LogD (pH 7.4): 8.09
ACD/BCF (pH 7.4): 316671.47
ACD/KOC (pH 7.4): 96542.13
Polar Surface Area: 414 Å2
Polarizability: 124.8±0.0 10-24cm3
Surface Tension: 55.7±0.0 dyne/cm
Molar Volume: 858.5±0.0 cm3

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