ChemSpider 2D Image | [(4S,7S,13S,16R)-16-Acetamido-4-carbamoyl-13-{3-[(diaminomethylene)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid | C23H39N9O8S2

[(4S,7S,13S,16R)-16-Acetamido-4-carbamoyl-13-{3-[(diaminomethylene)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid

  • Molecular FormulaC23H39N9O8S2
  • Average mass633.741 Da
  • Monoisotopic mass633.236328 Da
  • ChemSpider ID30845778

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(4S,7S,13S,16R)-16-Acetamido-4-carbamoyl-13-{3-[(diaminomethylen)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]essigsäure [German] [ACD/IUPAC Name]
[(4S,7S,13S,16R)-16-Acetamido-4-carbamoyl-13-{3-[(diaminomethylene)amino]propyl}-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecan-7-yl]acetic acid [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14-tetraazacycloheptadecane-7-acetic acid, 16-(acetylamino)-4-(aminocarbonyl)-13-[3-[(diaminomethylene)amino]propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-, (4S,7S,13S,16R)- [ACD/Index Name]
Acide [(4S,7S,13S,16R)-16-acétamido-4-carbamoyl-13-{3-[(diaminométhylène)amino]propyl}-3,3,14-triméthyl-6,9,12,15-tétraoxo-1,2-dithia-5,8,11,14-tétraazacycloheptadécan-7-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 153.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.82
ACD/LogD (pH 5.5): -6.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 68.4±7.0 dyne/cm
Molar Volume: 407.3±7.0 cm3

Click to predict properties on the Chemicalize site


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