ChemSpider 2D Image | (2S,5R,8S,11R,12S,15S,18S,19S,21Z)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,2,5,12,15,19-hexamethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclo pentacos-21-ene-11,22-dicarboxylic acid | C46H67N7O12

(2S,5R,8S,11R,12S,15S,18S,19S,21Z)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,2,5,12,15,19-hexamethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclo pentacos-21-ene-11,22-dicarboxylic acid

  • Molecular FormulaC46H67N7O12
  • Average mass910.064 Da
  • Monoisotopic mass909.484741 Da
  • ChemSpider ID59053705

  • 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

(2S,5R,8S,11R,12S,15S,18S,19S,21Z)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,2,5,12,15,19-hexamethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclo pentacos-21-en-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(2S,5R,8S,11R,12S,15S,18S,19S,21Z)-8-Isobutyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,2,5,12,15,19-hexamethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclo pentacos-21-ene-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid, 18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,2 0,25-heptaoxo-, (2S,5R,8S,11R,12S,15S,18S,19S,21Z)- [ACD/Index Name]
Acide (2S,5R,8S,11R,12S,15S,18S,19S,21Z)-8-isobutyl-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-1,2,5,12,15,19-hexaméthyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaaz acyclopentacos-21-ène-11,22-dicarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 240.5±0.5 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 719.2±7.0 cm3

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