ChemSpider 2D Image | (3R,6S,12S,15S)-12-(3-carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide | C26H36N8O11S

(3R,6S,12S,15S)-12-(3-carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide

  • Molecular FormulaC26H36N8O11S
  • Average mass668.676 Da
  • Monoisotopic mass668.222412 Da
  • ChemSpider ID8502571

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3R,6S,12S,15S)-12-(3-carbamimidamidopropyl)-6-(carboxymethyl)-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide
(3R,6S,12S,15S)-6-(Carboxymethyl)-12-{3-[(diaminomethylen)amino]propyl}-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecan-3-carbonsäure-1-oxid [German] [ACD/IUPAC Name]
(3R,6S,12S,15S)-6-(Carboxymethyl)-12-{3-[(diaminomethylene)amino]propyl}-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid 1-oxide [ACD/IUPAC Name]
1-thia-4,7,10,13,16-pentaazacyclooctadecane-6-acetic acid, 12-[3-[(aminoiminomethyl)amino]propyl]-3-carboxy-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-, 1-oxide, (3R,6S,12S,15S)-
1-Thia-4,7,10,13,16-pentaazacyclooctadecane-6-acetic acid, 3-carboxy-12-[3-[(diaminomethylene)amino]propyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-, 1-oxide, (3R,6S,12S,15S)- [ACD/Index Name]
Acide (3R,6S,12S,15S) 1-oxyde de 6-(carboxyméthyl)-12-{3-[(diaminométhylène)amino]propyl}-15-(4-hydroxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclooctadécane-3-carboxylique [French] [ACD/IUPAC Name]
(3R,6S,12S,15S)-12-(3-carbamimidamidopropyl)-6-(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17-hexaoxo-1l4-thia-4,7,10,13,16-pentaazacyclooctadecane-3-carboxylic acid
6-Carboxymethyl-12-(3-guanidino-propyl)-15-(4-hydroxy-benzyl)-1,5,8,11,14,17-hexaoxo-1λ*4*-thia-4,7,10,13,16-pentaaza-cyclooctadecane-3-carboxylic acid

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: 1.720
Molar Refractivity: 156.7±0.5 cm3
#H bond acceptors: 19
#H bond donors: 12
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -6.30
ACD/LogD (pH 5.5): -8.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 341 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 84.8±7.0 dyne/cm
Molar Volume: 396.7±7.0 cm3

Click to predict properties on the Chemicalize site


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