ChemSpider 2D Image | sanglifehrin A | C60H91N5O13

sanglifehrin A

  • Molecular FormulaC60H91N5O13
  • Average mass1090.390 Da
  • Monoisotopic mass1089.661377 Da
  • ChemSpider ID21395338
  • Double-bond stereo - Double-bond stereo


More details:






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

(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-9-hydroxy-8-methyl-2,4-decadien-2-yl}-10, 12-dihydroxy-3-(3-hydroxybenzyl)-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien-2,5,8,20-tetron [German] [ACD/IUPAC Name]
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-9-hydroxy-8-methyl-2,4-decadien-2-yl}-10, 12-dihydroxy-3-(3-hydroxybenzyl)-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone [ACD/IUPAC Name]
(3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)-18-{(2E,4E,8S,9S)-10-[(2S,3R,4S,5S,6R,9S,11S)-9-Éthyl-4-hydroxy-3,5,11-triméthyl-8-oxo-1-oxa-7-azaspiro[5.5]undéc-2-yl]-9-hydroxy-8-méthyl-2,4-décadién-2-yl}-10, 12-dihydroxy-3-(3-hydroxybenzyl)-6-isopropyl-11-méthyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tétraazabicyclo[19.3.1]pentacosa-13,15-diène-2,5,8,20-tétrone [French] [ACD/IUPAC Name]
19-Oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, 18-[(1E,3E,7S,8S)-9-[(2S,3R,4S,5S,6R,9S,11S)-9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-2-yl]-8- hydroxy-1,7-dimethyl-1,3-nonadien-1-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-6-(1-methylethyl)-9-(3-oxobutyl)-, (3S,6S,9R,10R,11S,12S,13E,15E,18S,21S)- [ACD/Index Name]
sanglifehrin A
(3s,6s,9r,10r,11s,12s,13e,15e,18s,21s)-18-{(1e,3e,7s,8s)-9-[(2s,3r,4s,5s,6r,9s,11s)-9-Ethyl-4-Hydroxy-3,5,11-Trimethyl-8-Oxo-1-Oxa-7-Azaspiro[5.5]Undec-2-Yl]-8-Hydroxy-1,7-Dimethylnona-1,3-Dienyl}-10,12-Dihydroxy-3-(3-Hydroxybenzyl)-6-Isopropyl-11-Methyl-
C121329
SFA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 298.0±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.70
ACD/KOC (pH 5.5): 1513.74
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.05
ACD/KOC (pH 7.4): 1508.72
Polar Surface Area: 273 Å2
Polarizability: 118.1±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 882.7±5.0 cm3

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