ChemSpider 2D Image | Echinocandin B | C52H81N7O15

Echinocandin B

  • Molecular FormulaC52H81N7O15
  • Average mass1044.237 Da
  • Monoisotopic mass1043.579102 Da
  • ChemSpider ID28296438
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres


More details:






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

(9Z,12Z)-N-{(2R,6S,9R,11R,12R,14aS,16R,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12-trihydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamid [German] [ACD/IUPAC Name]
(9Z,12Z)-N-{(2R,6S,9R,11R,12R,14aS,16R,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12-trihydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienamide [ACD/IUPAC Name]
(9Z,12Z)-N-{(2R,6S,9R,11R,12R,14aS,16R,20S,23S,25aS)-23-[(1S,2S)-1,2-Dihydroxy-2-(4-hydroxyphényl)éthyl]-2,11,12-trihydroxy-6,20-bis[(1R)-1-hydroxyéthyl]-16-méthyl-5,8,14,19,22,25-hexaoxotétracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-9,12-octadécadiénamide [French] [ACD/IUPAC Name]
9,12-Octadecadienamide, N-[(2R,6S,9R,11R,12R,14aS,16R,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]tetracosahydro-2,11,12-trihydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14, 19,22,25-hexaoxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-, (9Z,12Z)- [ACD/Index Name]
Echinocandin B [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1356.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 214.7±3.0 kJ/mol
Flash Point: 774.1±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 272.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.06
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.05
Polar Surface Area: 348 Å2
Polarizability: 107.9±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 775.0±5.0 cm3

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