ChemSpider 2D Image | S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth ylidene]-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-metho xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-i | C55H74IN3O21S4

S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth ylidene]-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-metho xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-i

  • Molecular FormulaC55H74IN3O21S4
  • Average mass1368.348 Da
  • Monoisotopic mass1367.274170 Da
  • ChemSpider ID4942812

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 18 of 19 defined stereocentres

More details:

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

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)-5-{[(2S,4S,5S)-5-(éthylamino) -4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,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} [French] [ACD/IUPAC Name]
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth yliden]-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 [German] [ACD/IUPAC Name]
S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,5Z,9S,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth ylidene]-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-metho xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-i [ACD/IUPAC Name]
Benzenecarbothioic acid, 4-((6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methyl-, 4''-ester with methyl (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentapyranosyl)-4-(((2,6-dideoxy-4-thio-β-D-ribo-hexopyranosyl)oxy)amino)-β-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)carbamate, (1R-(1R*,4Z,8S*,13E))-
calicheamicin γ(1)I
Carbamic acid, ((1R,4Z,8S,13E)-8-((4,6-dideoxy-4-(((2,6-dideoxy-4-S-(4-((6-deoxy-3-O-methyl-α-L-mannopyranopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-β-D-ribo-hexopyranosyl)oxy)amino)-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl)-β-D-glucopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester

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

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