ChemSpider 2D Image | (1R,4S,8R,10S,13S,16S,33S)-4-(2-Amino-2-oxoethyl)-33-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,29,32,35,38-octaoxo-26-thionia-3,6,12,15,25,28,31,34,37-nonaazapenta cyclo[14.11.11.1~18,25~.0~6,10~.0~19,24~]nonatriaconta-18(39),19,21,23-tetraen-26-olate | C39H54N10O14S

(1R,4S,8R,10S,13S,16S,33S)-4-(2-Amino-2-oxoethyl)-33-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,29,32,35,38-octaoxo-26-thionia-3,6,12,15,25,28,31,34,37-nonaazapenta cyclo[14.11.11.118,25.06,10.019,24]nonatriaconta-18(39),19,21,23-tetraen-26-olate

  • Molecular FormulaC39H54N10O14S
  • Average mass918.970 Da
  • Monoisotopic mass918.354187 Da
  • ChemSpider ID75588678

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,4S,8R,10S,13S,16S,33S)-4-(2-Amino-2-oxoethyl)-33-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,29,32,35,38-octaoxo-26-thionia-3,6,12,15,25,28,31,34,37-nonaazapenta ;cyclo[14.11.11.118,25.06,10.019,24]nonatriaconta-18(39),19,21,23-tetraen-26-olat [German] [ACD/IUPAC Name]
(1R,4S,8R,10S,13S,16S,33S)-4-(2-Amino-2-oxoethyl)-33-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,29,32,35,38-octaoxo-26-thionia-3,6,12,15,25,28,31,34,37-nonaazapenta ;cyclo[14.11.11.118,25.06,10.019,24]nonatriaconta-18(39),19,21,23-tetraen-26-olate [ACD/IUPAC Name]
(1R,4S,8R,10S,13S,16S,33S)-4-(2-Amino-2-oxoéthyl)-33-[(2S)-2-butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,29,32,35,38-octaoxo-26-thionia-3,6,12,15,25,28,31,34,37-nonaazapenta ;cyclo[14.11.11.118,25.06,10.019,24]nonatriaconta-18(39),19,21,23-tétraén-26-olate [French] [ACD/IUPAC Name]
9,19-(Iminoethanoiminoethanoiminoethanoiminomethano)-12,17-metheno-1H-pyrrolo[1,2-i][2,1,6,9,12,15]benzothiapentaazacycloeicosinium, 6-(2-amino-2-oxoethyl)-22-[(1R,2R)-2,3-dihydroxy-1-methylpropyl]-2, 3,5,6,7,8,9,10,18,19,20,21,22,23,24,24a-hexadecahydro-2,11,14-trihydroxy-30-[(1S)-1-methylpropyl]-5,8,21,24,25,28,31,34-octaoxo-, inner salt, (2R,6S,9R,19S,22S,24aS,30S)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.755
Molar Refractivity: 220.1±0.5 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 12
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 376 Å2
Polarizability: 87.2±0.5 10-24cm3
Surface Tension: 81.8±7.0 dyne/cm
Molar Volume: 537.5±7.0 cm3

Click to predict properties on the Chemicalize site


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