ChemSpider 2D Image | Methyl {(1S,4Z,8S,13E)-8-({4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-4-(hydroxyamino)-beta-D-glucopyranosyl}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethyliden e]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate | C32H43N3O11S3

Methyl {(1S,4Z,8S,13E)-8-({4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-(hydroxyamino)-β-D-glucopyranosyl}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethyliden e]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate

  • Molecular FormulaC32H43N3O11S3
  • Average mass741.892 Da
  • Monoisotopic mass741.205994 Da
  • ChemSpider ID4952618

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

{(1S,4Z,8S,13E)-8-({4,6-Didésoxy-2-O-[2,4-didésoxy-4-(éthylamino)-3-O-méthyl-α-L-thréo-pentopyranosyl]-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}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,4Z,8S,13E)-8-[[4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-(hydroxyamino)-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)eth ylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester [ACD/Index Name]
Methyl {(1S,4Z,8S,13E)-8-({4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-(hydroxyamino)-β-D-glucopyranosyl}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethyliden e]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate [ACD/IUPAC Name]
Methyl-{(1S,4Z,8S,13E)-8-({4,6-didesoxy-2-O-[2,4-didesoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-(hydroxyamino)-β-D-glucopyranosyl}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylid en]-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diin-10-yl}carbamat [German] [ACD/IUPAC Name]
calicheamicin T
Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl)-4-(hydroxyamino)-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, (1S-(1R*,4Z,8S*,13E))-
Methyl (1S-(1R*,4Z,8S*,13E))-(8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl)-4-(hydroxyamino)-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

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 187.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 27.38
ACD/KOC (pH 5.5): 53.57
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 252.60
ACD/KOC (pH 7.4): 494.22
Polar Surface Area: 262 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 512.5±5.0 cm3

Click to predict properties on the Chemicalize site


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