ChemSpider 2D Image | Atosiban | C43H67N11O12S2

Atosiban

  • Molecular FormulaC43H67N11O12S2
  • Average mass994.189 Da
  • Monoisotopic mass993.441223 Da
  • ChemSpider ID4470550
  • defined stereocentres - 9 of 9 defined stereocentres


More details:



Featured data source



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

1-({(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-proly l-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-2-butanyl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-proly l-L-ornithylglycinamide [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoéthyl)-13-[(2S)-2-butanyl]-16-(4-éthoxybenzyl)-10-[(1R)-1-hydroxyéthyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-proly l-L-ornithylglycinamide [French] [ACD/IUPAC Name]
1-({(4R,7S,10S,13S,16R)-7-(2-Amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-(4-ethoxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)-L-prolyl-L-ornithylglycinamide
1-(3-Mercaptopropanoic acid)-2-(O-ethyl-D-tyrosine)-4-L-threonine-8-L-ornithineoxytocin
1-(3-Mercaptopropionic acid)-2-(3-(p-ethoxyphenyl)-D-alanine)-4-L-threonine-8-L-ornithineoxytocin
6392
90779-69-4 [RN]
antocin
atosiban [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

081D12SI0Z [DBID]
ORF 22164 [DBID]
A3480_SIGMA [DBID]
CAP-440 [DBID]
CAP-476 [DBID]
Orf-22164 [DBID]
RWJ 22164 [DBID]
RWJ-22164 [DBID]
UNII:081D12SI0Z [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1469.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 236.0±3.0 kJ/mol
Flash Point: 842.2±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 252.2±0.3 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.41
ACD/LogD (pH 5.5): -6.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 416 Å2
Polarizability: 100.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 792.3±3.0 cm3

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