ChemSpider 2D Image | N-{(2R,7E,9S,11R,12R,15S,24E)-12-[(2-Aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyethyl]-5,1 9-dioxo-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}-10,12-dimethyltetradecanimidic acid | C52H88N10O15

N-{(2R,7E,9S,11R,12R,15S,24E)-12-[(2-Aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyethyl]-5,1 9-dioxo-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}-10,12-dimethyltetradecanimidic acid

  • Molecular FormulaC52H88N10O15
  • Average mass1093.313 Da
  • Monoisotopic mass1092.643066 Da
  • ChemSpider ID57643612

  • defined stereocentres - 9 of 16 defined stereocentres

More details:

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

Acide N-{(2R,7E,9S,11R,12R,15S,24E)-12-[(2-aminoéthyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphényl)éthyl]-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyéthy l]-5,19-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}-10,12-diméthyltétradécanimidique [French] [ACD/IUPAC Name]
N-{(2R,7E,9S,11R,12R,15S,24E)-12-[(2-Aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyethyl]-5,1 9-dioxo-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}-10,12-dimethyltetradecanimidic acid [ACD/IUPAC Name]
N-{(2R,7E,9S,11R,12R,15S,24E)-12-[(2-Aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyethyl]-5,1 9-dioxo-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}-10,12-dimethyltetradecanimidsäure [German] [ACD/IUPAC Name]
Tetradecanimidic acid, N-[(2R,7E,9S,11R,12R,15S,24E)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,3,5,6,9,10,11,12,14a,15,16,17,19,2 0,23,25a-hexadecahydro-2,8,11,14,15,22,25-heptahydroxy-6-[(1R)-1-hydroxyethyl]-5,19-dioxo-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosin-9-yl]-10,12-dimethyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1320.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.1±3.0 kJ/mol
Flash Point: 752.6±37.1 °C
Index of Refraction: 1.651
Molar Refractivity: 274.1±0.5 cm3
#H bond acceptors: 25
#H bond donors: 18
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -3.98
ACD/LogD (pH 5.5): -8.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 429 Å2
Polarizability: 108.7±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 750.6±7.0 cm3

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