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Search term: 60597207 (Found by CSID)
ChemSpider 2D Image | thalassospiramide H2 | C44H67N7O13

thalassospiramide H2

  • Molecular FormulaC44H67N7O13
  • Average mass902.042 Da
  • Monoisotopic mass901.479675 Da
  • ChemSpider ID60597207

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Valinamide, N-[(3Z)-1-oxo-3-decen-1-yl]-L-seryl-L-seryl-L-seryl-N-[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-6-(1-methylethyl)-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]- [ACD/Index Name]
N-[(3Z)-3-Decenoyl]-L-seryl-L-seryl-L-seryl-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]-L-valinamid [German] [ACD/IUPAC Name]
N-[(3Z)-3-Decenoyl]-L-seryl-L-seryl-L-seryl-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4-methyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]-L-valinamide [ACD/IUPAC Name]
N-[(3Z)-3-Decenoyl]-L-séryl-L-séryl-L-séryl-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4-méthyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododéc-9-én-11-yl]-L-valinamide [French] [ACD/IUPAC Name]
thalassospiramide H2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1299.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 204.1±3.0 kJ/mol
Flash Point: 739.4±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 234.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.07
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 71.84
Polar Surface Area: 302 Å2
Polarizability: 93.1±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 697.3±5.0 cm3

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