ChemSpider 2D Image | (1Z,9Z,12Z)-N-{(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,8,11,12,14,15,22,25-Octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-16-methyl-5,19-diox o-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienimidic acid | C52H81N7O15

(1Z,9Z,12Z)-N-{(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,8,11,12,14,15,22,25-Octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-16-methyl-5,19-diox o-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienimidic acid

  • Molecular FormulaC52H81N7O15
  • Average mass1044.237 Da
  • Monoisotopic mass1043.579102 Da
  • ChemSpider ID58837193

  • 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

(1Z,9Z,12Z)-N-{(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,8,11,12,14,15,22,25-Octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-16-methyl-5,19-diox o-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienimidic acid [ACD/IUPAC Name]
(1Z,9Z,12Z)-N-{(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,8,11,12,14,15,22,25-Octahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-16-methyl-5,19-diox o-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-9,12-octadecadienimidsäure [German] [ACD/IUPAC Name]
9,12-Octadecadienimidic acid, N-[(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadecahydro-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-h ydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-16-methyl-5,19-dioxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-, (1Z,9Z,12Z)- [ACD/Index Name]
Acide (1Z,9Z,12Z)-N-{(2R,6S,9S,11R,12R,13E,14aS,15S,16S,20S,21Z,23S,24Z,25aS)-2,8,11,12,14,15,22,25-octahydroxy-6,20-bis[(1R)-1-hydroxyéthyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphényl)éthyl]-16-méthyl-5,1 9-dioxo-2,3,5,6,9,10,11,12,14a,15,16,17,19,20,23,25a-hexadécahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl}-9,12-octadécadiénimidique [French] [ACD/IUPAC Name]
Echinocandin C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1263.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 197.7±3.0 kJ/mol
Flash Point: 717.9±37.1 °C
Index of Refraction: 1.628
Molar Refractivity: 267.2±0.5 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 365 Å2
Polarizability: 105.9±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 752.6±7.0 cm3

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