ChemSpider 2D Image | {(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-Amino-3-oxopropyl)-3-[(2R)-2-butanyl]-25-dodecyl-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9- yl}acetic acid | C53H94N8O12

{(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-Amino-3-oxopropyl)-3-[(2R)-2-butanyl]-25-dodecyl-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9- yl}acetic acid

  • Molecular FormulaC53H94N8O12
  • Average mass1035.360 Da
  • Monoisotopic mass1034.699097 Da
  • ChemSpider ID78436898

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

{(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-Amino-3-oxopropyl)-3-[(2R)-2-butanyl]-25-dodecyl-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9- yl}acetic acid [ACD/IUPAC Name]
{(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-Amino-3-oxopropyl)-3-[(2R)-2-butanyl]-25-dodecyl-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9- yl}essigsäure [German] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-9-acetic acid, 21-(3-amino-3-oxopropyl)-25-dodecyl-12-(1-methylethyl)-3-[(1R)-1-methylpropyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaox o-, (3S,6S,9S,12S,15S,18S,21S,25R)- [ACD/Index Name]
Acide {(3S,6S,9S,12S,15S,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2R)-2-butanyl]-25-dodécyl-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentaco san-9-yl}acétique [French] [ACD/IUPAC Name]
halobacillin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1287.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 208.5±6.0 kJ/mol
Flash Point: 732.3±34.3 °C
Index of Refraction: 1.464
Molar Refractivity: 276.6±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 4
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 91.53
ACD/KOC (pH 5.5): 328.90
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 6.13
Polar Surface Area: 310 Å2
Polarizability: 109.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 1002.1±3.0 cm3

Click to predict properties on the Chemicalize site


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