Found 1 result

Search term: 8074329 (Found by CSID)
ChemSpider 2D Image | N-(5-Methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-L-valine (13®8)-Lactone | C75H124N14O16

N-(5-Methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-L-valine (13®8)-Lactone

  • Molecular FormulaC75H124N14O16
  • Average mass1477.871 Da
  • Monoisotopic mass1476.932007 Da
  • ChemSpider ID8074329

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

149204-42-2 [RN]
D-Alloisoleucinamide, N-(5-methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-[(3S,6Z,9S,12R,15R,18R,19R)-6-ethylidene-19-methyl-3,12-bis(1-methylethyl)-15-[(1S)-1-methylpropy l]-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadec-18-yl]- [ACD/Index Name]
D-alloisoleucinamide, N-(5-methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-[(3S,6Z,9S,12R,15R,18R,19R)-6-ethylidene-19-methyl-3,12-bis(1-methylethyl)-15-[(1S)-1-methylpropyl]-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1-oxa-4,7,10,13,16-pentaazacyclononadec-18-yl]-
N-(5-Methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-L-valine (13®8)-Lactone
N-(5-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-2-butanyl]-6-ethyliden-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-o xa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamid [German] [ACD/IUPAC Name]
N-(5-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-2-butanyl]-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1- oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamide [ACD/IUPAC Name]
N-(5-Méthylhexanoyl)-D-valyl-L-thréonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-2-butanyl]-6-éthylidène-3,12-diisopropyl-19-méthyl-2,5,8,11,14,17-hexaoxo-1- oxa-4,7,10,13,16-pentaazacyclononadécan-18-yl}-D-alloisoleucinamide [French] [ACD/IUPAC Name]
N-(5-Methylhexanoyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-N-{(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-3,12-diisopropyl-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl}-D-alloisoleucinamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513639/
kahalalide F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BQD6E2ZXEA [DBID]
UNII-BQD6E2ZXEA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1630.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 268.2±3.0 kJ/mol
Flash Point: 939.7±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 397.6±0.4 cm3
#H bond acceptors: 30
#H bond donors: 15
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 4
ACD/LogP: 6.53
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 442 Å2
Polarizability: 157.6±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 1221.7±5.0 cm3

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