ChemSpider 2D Image | 2-{(4Z,6E,12Z)-13-Amino-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-4-[{(2Z)-2-[({5-[(diaminomethylene)amino]-1,1-dihydroxy-1-penten-2-yl}amino)(hydroxy)methylene]-1-pyrrolidinyl}(hydroxy)methylene]-6,9
,12-trihydroxy-1,2-dithia-5,8,11-triazacyclotetradeca-6,9,12-trien-7-yl}acetamide | C26H43N11O9S2

2-{(4Z,6E,12Z)-13-Amino-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-4-[{(2Z)-2-[({5-[(diaminomethylene)amino]-1,1-dihydroxy-1-penten-2-yl}amino)(hydroxy)methylene]-1-pyrrolidinyl}(hydroxy)methylene]-6,9 ,12-trihydroxy-1,2-dithia-5,8,11-triazacyclotetradeca-6,9,12-trien-7-yl}acetamide

  • Molecular FormulaC26H43N11O9S2
  • Average mass717.818 Da
  • Monoisotopic mass717.268677 Da
  • ChemSpider ID95783134
  • Double-bond stereo - Double-bond stereo


More details:






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

1,2-Dithia-5,8,11-triazacyclotetradeca-6,9,12-triene-7-acetamide, 13-amino-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-4-[[(2Z)-2-[[[4-[(diaminomethylene)amino]-1-(dihydroxymethylene)butyl]amino]hydroxy methylene]-1-pyrrolidinyl]hydroxymethylene]-6,9,12-trihydroxy-, (4Z,6E,12Z)- [ACD/Index Name]
2-{(4Z,6E,12Z)-13-Amino-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-4-[{(2Z)-2-[({5-[(diaminomethylen)amino]-1,1-dihydroxy-1-penten-2-yl}amino)(hydroxy)methylen]-1-pyrrolidinyl}(hydroxy)methylen]-6,9,12 -trihydroxy-1,2-dithia-5,8,11-triazacyclotetradeca-6,9,12-trien-7-yl}acetamid [German] [ACD/IUPAC Name]
2-{(4Z,6E,12Z)-13-Amino-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-4-[{(2Z)-2-[({5-[(diaminomethylene)amino]-1,1-dihydroxy-1-penten-2-yl}amino)(hydroxy)methylene]-1-pyrrolidinyl}(hydroxy)methylene]-6,9 ,12-trihydroxy-1,2-dithia-5,8,11-triazacyclotetradeca-6,9,12-trien-7-yl}acetamide [ACD/IUPAC Name]
2-{(4Z,6E,12Z)-13-Amino-10-[(2Z)-3-amino-3-hydroxy-2-propén-1-yl]-4-[{(2Z)-2-[({5-[(diaminométhylène)amino]-1,1-dihydroxy-1-pentén-2-yl}amino)(hydroxy)méthylène]-1-pyrrolidinyl}(hydroxy)méthylène]-6,9 ,12-trihydroxy-1,2-dithia-5,8,11-triazacyclotétradéca-6,9,12-trién-7-yl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1082.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 179.6±6.0 kJ/mol
Flash Point: 608.3±37.1 °C
Index of Refraction: 1.750
Molar Refractivity: 169.4±0.5 cm3
#H bond acceptors: 20
#H bond donors: 22
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.47
ACD/LogD (pH 5.5): -9.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 423 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 86.5±7.0 dyne/cm
Molar Volume: 415.6±7.0 cm3

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