ChemSpider 2D Image | {28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0~3,11~.0~4,9~.0~16,20~]hexatriac onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)acetic acid | C37H50N8O14S

{28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)acetic acid

  • Molecular FormulaC37H50N8O14S
  • Average mass862.903 Da
  • Monoisotopic mass862.316711 Da
  • ChemSpider ID2307925

More details:

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

{28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac ;onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)acetic acid [ACD/IUPAC Name]
{28-[2,3-Dihydroxy-2-(hydroxymethyl)propyl]-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriac ;onta-3(11),4,6,8-tetraen-34-yl}(hydroxy)essigsäure [German] [ACD/IUPAC Name]
18,9-(Iminoethanoiminoethanoiminoethanoiminomethano)-17H-pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indole-23-acetic acid, 29-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-1,2,3,3a,4,5,6 ;,7,8,9,10,15,18,19-tetradecahydro-α,2-dihydroxy-6-methyl-26-(1-methylethyl)-4,7,19,22,25,28,31-heptaoxo- [ACD/Index Name]
Acide {28-[2,3-dihydroxy-2-(hydroxyméthyl)propyl]-18-hydroxy-31-isopropyl-23-méthyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hex atriaconta-3(11),4,6,8-tétraén-34-yl}(hydroxy)acétique [French] [ACD/IUPAC Name]
58286-46-7 [RN]
Phallisacin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1512.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 244.5±3.0 kJ/mol
Flash Point: 868.3±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 210.1±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -5.42
ACD/LogD (pH 5.5): -7.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 374 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 97.1±5.0 dyne/cm
Molar Volume: 544.6±5.0 cm3

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