ChemSpider 2D Image | Deoxymulundocandin | C48H77N7O15

Deoxymulundocandin

  • Molecular FormulaC48H77N7O15
  • Average mass992.163 Da
  • Monoisotopic mass991.547791 Da
  • ChemSpider ID8052124

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

12-Methyl-N-[(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-2,11,12,15-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexa oxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl]tetradecanamid [German] [ACD/IUPAC Name]
12-Méthyl-N-[(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-2,11,12,15-tétrahydroxy-6-[(1R)-1-hydroxyéthyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphényl)éthyl]-20-(hydroxyméthyl)-16-méthyl-5,8,14,19,22,25-hexa oxotétracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohénicosin-9-yl]tétradécanamide [French] [ACD/IUPAC Name]
138626-63-8 [RN]
Deoxymulundocandin
12-methyl-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]tetradecanamide
Unii-08cfz3P61X

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

08CFZ3P61X [DBID]
UNII:08CFZ3P61X [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1330.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 209.8±3.0 kJ/mol
Flash Point: 758.3±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 253.9±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.29
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 348 Å2
Polarizability: 100.7±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 724.6±5.0 cm3

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