ChemSpider 2D Image | Calicheamicin a3 | C47H59IN2O19S4

Calicheamicin a3

  • Molecular FormulaC47H59IN2O19S4
  • Average mass1211.138 Da
  • Monoisotopic mass1210.163940 Da
  • ChemSpider ID16736491
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres


More details:






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

103716-13-8 [RN]
4-{[(2S,3R,4R,5S,6S)-3,5-Dihydroxy-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-diméthoxy-2-méthylbenzènecarbothioate de S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(2S,5Z,9 R,13E)-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-m éthyltétrahydro-2H-pyran-3-yle] [French] [ACD/IUPAC Name]
Calicheamicin a3
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-4,5-Dihydroxy-6-{[(2S,5Z,9R,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)ethyliden]-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diin-2-yl ]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iod-5,6-dimethoxy-2-m ethylbenzolcarbothioat [German] [ACD/IUPAC Name]
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-4,5-Dihydroxy-6-{[(2S,5Z,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-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy- 2-methylbenzenecarbothioate [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 280.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 8
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 11.28
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94636.98
ACD/KOC (pH 5.5): 125985.71
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 34399.03
ACD/KOC (pH 7.4): 45793.80
Polar Surface Area: 390 Å2
Polarizability: 111.2±0.5 10-24cm3
Surface Tension: 84.6±5.0 dyne/cm
Molar Volume: 733.6±5.0 cm3

Click to predict properties on the Chemicalize site






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