ChemSpider 2D Image | S-[6-({[5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7 -diyn-2-yl}oxy)-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-[(3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3-iodo-5,6-dimethoxy-2-methylb enzenecarbothioate | C55H74IN3O21S4

S-[6-({[5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7 -diyn-2-yl}oxy)-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-[(3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3-iodo-5,6-dimethoxy-2-methylb enzenecarbothioate

  • Molecular FormulaC55H74IN3O21S4
  • Average mass1368.348 Da
  • Monoisotopic mass1367.274170 Da
  • ChemSpider ID3686917

More details:

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

4-[(3,5-Dihydroxy-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]-3-iodo-5,6-diméthoxy-2-méthylbenzènecarbothioate de S-[6-({[5-{[5-(éthylamino)-4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({9- hydroxy-12-[(méthoxycarbonyl)amino]-13-[2-(méthyltrisulfanyl)éthylidène]-11-oxobicyclo[7.3.1]tridéca-1(12),5-diène-3,7-diyn-2-yl}oxy)-2-méthyltétrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-méthyltétr ahydro-2H-pyran-3-yle] [French] [ACD/IUPAC Name]
S-[6-({[5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethyliden]-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-d iin-2-yl}oxy)-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]-4-[(3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3-iod-5,6-dimethoxy-2-methylbenz olcarbothioat [German] [ACD/IUPAC Name]
S-[6-({[5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7 -diyn-2-yl}oxy)-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-[(3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-3-iodo-5,6-dimethoxy-2-methylb enzenecarbothioate [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 322.7±0.4 cm3
#H bond acceptors: 24
#H bond donors: 8
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 11.32
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 668.17
ACD/KOC (pH 5.5): 534.18
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 4510.53
ACD/KOC (pH 7.4): 3606.03
Polar Surface Area: 410 Å2
Polarizability: 127.9±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 871.5±5.0 cm3

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