ChemSpider 2D Image | [13,34-Di-sec-butyl-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0~6,10~.0~18,26~.0~19,24~]nonatriaconta-18(26),19,21,23-tetraen-4-
yl]acetic acid | C39H53N9O13S

[13,34-Di-sec-butyl-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4- yl]acetic acid

  • Molecular FormulaC39H53N9O13S
  • Average mass887.956 Da
  • Monoisotopic mass887.348328 Da
  • ChemSpider ID149798

More details:






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

[13,34-Di-sec-butyl-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4- yl]acetic acid [ACD/IUPAC Name]
[13,34-Di-sec-butyl-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4- yl]essigsäure [German] [ACD/IUPAC Name]
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydr o-2,14-dihydroxy-21,29-bis(1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide [ACD/Index Name]
Acide [13,34-di-sec-butyl-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-oxydo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tétr
 aén-4-yl]acétique [French] [ACD/IUPAC Name]
54532-45-5 [RN]
Amanullinic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1507.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 243.5±3.0 kJ/mol
Flash Point: 865.2±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 219.4±0.4 cm3
#H bond acceptors: 22
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -5.43
ACD/LogD (pH 5.5): -6.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 354 Å2
Polarizability: 87.0±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 583.7±5.0 cm3

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