ChemSpider 2D Image | (4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic ac id | C30H44N8O10S2

(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic ac id

  • Molecular FormulaC30H44N8O10S2
  • Average mass740.848 Da
  • Monoisotopic mass740.262207 Da
  • ChemSpider ID2339833

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,7S,10S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic ac id [ACD/IUPAC Name]
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-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-, (4R,7S,10S,16S,19R)- [ACD/Index Name]
Acide (4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-2-butanyl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxy lique [French] [ACD/IUPAC Name]
(4R,7S,10S,16S,19R)-19-AMINO-13-[(2S)-BUTAN-2-YL]-10-(2-CARBAMOYLETHYL)-7-(CARBAMOYLMETHYL)-16-[(4-HYDROXYPHENYL)METHYL]-6,9,12,15,18-PENTAOXO-1,2-DITHIA-5,8,11,14,17-PENTAAZACYCLOICOSANE-4-CARBOXYLIC ACID
7-De-pro-3-de-leu-3-de-glynh2-deoxytocin
Deoxytocin, des-pro(7)-des-leu(3)-des-glynh2(3)-
Deoxytocin, des-prolyl(7)-des-leucyl(3)-des-glycinamide(3)-
Oxytocin, 7-de-L-proline-8-de-L-leucine-9-deglycinamide-
TOCINOIC ACID

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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