ChemSpider 2D Image | Calicheamicin T0 | C24H28N2O9S3

Calicheamicin T0

  • Molecular FormulaC24H28N2O9S3
  • Average mass584.682 Da
  • Monoisotopic mass584.095703 Da
  • ChemSpider ID65322521

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Bicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-11-one, 8-[[4,6-dideoxy-4-(hydroxyamino)-β-D-glucopyranosyl]oxy]-1-hydroxy-10-[[(1E)-hydroxymethoxymethylene]amino]-13-[2-(methyltrithio)ethylidene]-, (1R,4 E,8S,13E)- [ACD/Index Name]
Calicheamicin T0
Hydrogéno{(1R,4E,8S,13E)-8-{[4,6-didésoxy-4-(hydroxyamino)-β-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(méthyltrisulfanyl)éthylidène]-11-oxobicyclo[7.3.1]tridéca-4,9-diène-2,6-diyn-10-yl}carbonimidate de méthyle [French] [ACD/IUPAC Name]
Methyl hydrogen {(1R,4E,8S,13E)-8-{[4,6-dideoxy-4-(hydroxyamino)-β-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbonim idate [ACD/IUPAC Name]
Methyl-hydrogen{(1R,4E,8S,13E)-8-{[4,6-didesoxy-4-(hydroxyamino)-β-D-glucopyranosyl]oxy}-1-hydroxy-13-[2-(methyltrisulfanyl)ethyliden]-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diin-10-yl}kohlenstof fimidat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 882.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.7±6.0 kJ/mol
Flash Point: 487.5±37.1 °C
Index of Refraction: 1.658
Molar Refractivity: 144.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3696.33
ACD/KOC (pH 5.5): 11477.97
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1191.73
ACD/KOC (pH 7.4): 3700.61
Polar Surface Area: 246 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 391.6±7.0 cm3

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