ChemSpider 2D Image | (1xi)-6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-alpha-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-2-butenoyl]-D-allitol | C27H34N2O15S

(1ξ)-6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-α-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-2-butenoyl]-D-allitol

  • Molecular FormulaC27H34N2O15S
  • Average mass658.628 Da
  • Monoisotopic mass658.167969 Da
  • ChemSpider ID4952931

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(1ξ)-6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-α-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-2-butenoyl]-D-allitol [ACD/IUPAC Name]
(1ξ)-6-O-Acetyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-3-O-(2,6-didesoxy-3-O-methyl-α-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-2-butenoyl]-D-allitol [German] [ACD/IUPAC Name]
(1ξ)-6-O-Acétyl-1-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexén-1-yl)-1,5-anhydro-3-O-(2,6-didésoxy-3-O-méthyl-α-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-2-butenoyl]-D-allitol [French] [ACD/IUPAC Name]
D-Allitol, 1-C-(4-amino-3-carboxy-1-hydroxy-2,5-dioxo-3-cyclohexen-1-yl)-1,5-anhydro-3-O-(2,6-dideoxy-3-O-methyl-α-D-lyxo-hexopyranosyl)-4-O-[(2Z)-2-isothiocyanato-1-oxo-2-buten-1-yl]-, 6-acetate, (1ξ)- [ACD/Index Name]
59794-18-2 [RN]
Antibiotic U 43120
paulomicina [Spanish] [INN]
paulomycin [INN]
Paulomycin [USAN:INN] [INN] [USAN]
paulomycine [French] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 847.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.0±6.0 kJ/mol
Flash Point: 466.3±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 147.4±0.5 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 292 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 407.1±7.0 cm3

Click to predict properties on the Chemicalize site


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