ChemSpider 2D Image | Carbetocin | C45H69N11O12S

Carbetocin

  • Molecular FormulaC45H69N11O12S
  • Average mass988.161 Da
  • Monoisotopic mass987.484802 Da
  • ChemSpider ID16736854
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2-O-Methyltyrosine)deamino-1-carbaoxytocin
1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamid [German] [ACD/IUPAC Name]
1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide [ACD/IUPAC Name]
1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoéthyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-2-butanyl]-15-(4-méthoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-l eucylglycinamide [French] [ACD/IUPAC Name]
1-{[(3R,6S,9S,12S,15S)-6-(2-Amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-(4-methoxybenzyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl]carbonyl}-L-prolyl-L-leucylglycinamide
1-Butanoic Acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin
1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin
1-Desamino-1-monocarba-[2-tyr(OMe)]-OT
253-312-6 [EINECS]
37025-55-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1477.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 228.5±3.0 kJ/mol
Flash Point: 847.6±34.3 °C
Index of Refraction: 1.533
Molar Refractivity: 251.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 99.8±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 811.3±3.0 cm3

Click to predict properties on the Chemicalize site





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