ChemSpider 2D Image | Biotoxin | C52H71N7O13

Biotoxin

  • Molecular FormulaC52H71N7O13
  • Average mass1002.159 Da
  • Monoisotopic mass1001.510986 Da
  • ChemSpider ID22905963

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5R,8S,11R,12S,15S,18S,19S,22R)-15-(4-Hydroxybenzyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylen-3,6,9,13,16,20,25-heptaoxo-1,4,7, 10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(4-Hydroxybenzyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7 ,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,5,12,19-tetramethyl-2-methylene -8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-, (5R,8S,11R,12S,15S,18S,19S,22R)- [ACD/Index Name]
123304-10-9 [RN]
Acide (5R,8S,11R,12S,15S,18S,19S,22R)-15-(4-hydroxybenzyl)-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,5,12,19-tétraméthyl-2-méthylène-3,6,9,13,16,20,25-heptaoxo -1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1310.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 206.2±3.0 kJ/mol
Flash Point: 746.2±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 266.7±0.4 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 105.7±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 782.4±5.0 cm3

Click to predict properties on the Chemicalize site


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