ChemSpider 2D Image | 1KTH6N080W | C45H63N13O12S2

1KTH6N080W

  • Molecular FormulaC45H63N13O12S2
  • Average mass1042.192 Da
  • Monoisotopic mass1041.416016 Da
  • ChemSpider ID16736525

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamid [German] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoéthyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-p rolyl-L-ornithylglycinamide [French] [ACD/IUPAC Name]
1-{[(4R,7S,10S,13S,16S,19R)-19-Amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-L-prolyl-L-ornithylglycinamide
1KTH6N080W
222-253-8 [EINECS]
3397-23-7 [RN]
8-L-Ornithinevasopressin
Glycinamide, 1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazac ycloeicos-4-yl]carbonyl]-L-prolyl-L-ornithyl- [ACD/Index Name]
glycinamide, 1-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-L-prolyl-L-ornithyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2544 [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: 1616.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 262.5±3.0 kJ/mol
    Flash Point: 931.3±34.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 263.7±0.3 cm3
    #H bond acceptors: 25
    #H bond donors: 18
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 3
    ACD/LogP: -5.66
    ACD/LogD (pH 5.5): -9.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -8.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 476 Å2
    Polarizability: 104.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 789.2±3.0 cm3

    Click to predict properties on the Chemicalize site


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