ChemSpider 2D Image | shishijimicin A | C46H52N4O12S4

shishijimicin A

  • Molecular FormulaC46H52N4O12S4
  • Average mass981.185 Da
  • Monoisotopic mass980.246460 Da
  • ChemSpider ID8388877

  • 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

{(1R,4Z,8S,13Z)-8-({6-Désoxy-2-O-[2,4-didésoxy-4-(isopropylamino)-3-O-méthyl-α-L-thréo-pentopyranosyl]-4-C-[(6-hydroxy-9H-β-carbolin-1-yl)carbonyl]-4-S-méthyl-4-thio-β-D-galactopyranosyl}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-[(1R,4Z,8S,13Z)-8-[[6-deoxy-2-O-[2,4-dideoxy-3-O-methyl-4-[(1-methylethyl)amino]-α-L-threo-pentopyranosyl]-4-C-[(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)carbonyl]-4-S-methyl-4-thio-b η-D-galactopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester [ACD/Index Name]
Methyl {(1R,4Z,8S,13Z)-8-({6-deoxy-2-O-[2,4-dideoxy-4-(isopropylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-C-[(6-hydroxy-9H-β-carbolin-1-yl)carbonyl]-4-S-methyl-4-thio-β-D-galactopyranosy l}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate [ACD/IUPAC Name]
Methyl-{(1R,4Z,8S,13Z)-8-({6-desoxy-2-O-[2,4-didesoxy-4-(isopropylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-C-[(6-hydroxy-9H-β-carbolin-1-yl)carbonyl]-4-S-methyl-4-thio-β-D-galactopyrano syl}oxy)-1-hydroxy-13-[2-(methyltrisulfanyl)ethyliden]-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diin-10-yl}carbamat [German] [ACD/IUPAC Name]
shishijimicin A

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 257.1±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 12.93
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 5841.45
ACD/KOC (pH 5.5): 2693.02
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 100925.77
ACD/KOC (pH 7.4): 46528.69
Polar Surface Area: 321 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 658.3±5.0 cm3

Click to predict properties on the Chemicalize site


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