ChemSpider 2D Image | [(3R,18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxy-2-tetradecanyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac osan-15-yl]acetic acid | C42H71N9O17

[(3R,18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxy-2-tetradecanyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac osan-15-yl]acetic acid

  • Molecular FormulaC42H71N9O17
  • Average mass974.063 Da
  • Monoisotopic mass973.496765 Da
  • ChemSpider ID28533002

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

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

[(3R,18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxy-2-tetradecanyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac osan-15-yl]acetic acid [ACD/IUPAC Name]
[(3R,18R)-9,12-Bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxy-2-tetradecanyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac osan-15-yl]essigsäure [German] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-15-acetic acid, 9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(1-hydroxy-1-methyltridecyl)-18-methyl-2,5,8,11,14,17, 20,23-octaoxo-, (3R,18R)- [ACD/Index Name]
Acide [(3R,18R)-9,12-bis(2-amino-2-oxoéthyl)-3-[(1R)-1-hydroxyéthyl]-6,21-bis(hydroxyméthyl)-25-(2-hydroxy-2-tétradécanyl)-18-méthyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclo pentacosan-15-yl]acétique [French] [ACD/IUPAC Name]
[(3R,18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentac
[(3R,18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-15-yl]acetic acid
2-[(18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
Glomosporin
osan-15-yl]acetic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1513.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 262.3±6.0 kJ/mol
Flash Point: 869.3±34.3 °C
Index of Refraction: 1.495
Molar Refractivity: 235.2±0.3 cm3
#H bond acceptors: 26
#H bond donors: 16
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: -6.12
ACD/LogD (pH 5.5): -6.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 434 Å2
Polarizability: 93.2±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 806.7±3.0 cm3

Click to predict properties on the Chemicalize site


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