ChemSpider 2D Image | S-(6-{[(5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5E,9R,13E)-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-dime thoxy-2-methylbenzenecarbothioate (non-preferred name) | C55H74IN3O21S4

S-(6-{[(5-{[5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5E,9R,13E)-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-dime thoxy-2-methylbenzenecarbothioate (non-preferred name)

  • Molecular FormulaC55H74IN3O21S4
  • Average mass1368.348 Da
  • Monoisotopic mass1367.274170 Da
  • ChemSpider ID57487196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 19 defined stereocentres

More details:

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

Calicheamicin [Wiki]

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: 11.89
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 1176.52
ACD/KOC (pH 5.5): 794.35
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 10321.91
ACD/KOC (pH 7.4): 6969.10
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

Click to predict properties on the Chemicalize site


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