ChemSpider 2D Image | 19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid | C30H44N8O10S2

19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid

  • Molecular FormulaC30H44N8O10S2
  • Average mass740.848 Da
  • Monoisotopic mass740.262207 Da
  • ChemSpider ID3412434

More details:

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

1,2-Dithia-5,8,11,14,17-pentaazacycloeicosane-4-carboxylic acid, 19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-13-(1-methylpropyl)-6,9,12,15,18-pentaoxo- [ACD/Index Name]
19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carbonsäure [German] [ACD/IUPAC Name]
19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid [ACD/IUPAC Name]
Acide 19-amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-sec-butyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylique [French] [ACD/IUPAC Name]
[Ile3]-Pressinoic acid
19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
34330-23-9 [RN]
TOCINOIC ACID

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

T3149_SIGMA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1326.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 209.1±3.0 kJ/mol
Flash Point: 756.0±34.3 °C
Index of Refraction: 1.551
Molar Refractivity: 183.3±0.3 cm3
#H bond acceptors: 18
#H bond donors: 13
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.80
ACD/LogD (pH 5.5): -6.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 366 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 574.8±3.0 cm3

Click to predict properties on the Chemicalize site


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