Found 1 result

Search term: 8781376 (Found by CSID)
ChemSpider 2D Image | N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N~2~-hexanoyl-L-alpha-asparagine | C48H73N11O12

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine

  • Molecular FormulaC48H73N11O12
  • Average mass996.160 Da
  • Monoisotopic mass995.544006 Da
  • ChemSpider ID8781376

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-2-Butanyl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo ;[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-2-Butanyl]-15-{3-[(diaminomethylen)amino]propyl}-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaa ;zabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagin [German] [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-2-Butanyl]-15-{3-[(diaminométhylène)amino]propyl}-21-hydroxy-5-(1H-indol-3-ylméthyl)-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-penta ;azabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine [French] [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-Butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-asparagine
micropeptin SF995

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 256.2±0.5 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 350 Å2
Polarizability: 101.6±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 706.3±7.0 cm3

Click to predict properties on the Chemicalize site


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