ChemSpider 2D Image | (3S,6S,9S,12R,15S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-trimeth
yl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone | C56H82N8O11

(3S,6S,9S,12R,15S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-trimeth yl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone

  • Molecular FormulaC56H82N8O11
  • Average mass1043.297 Da
  • Monoisotopic mass1042.610352 Da
  • ChemSpider ID59700621
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(3S,6S,9S,12R,15S,18S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-tri methyl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosan-2,5,8,11,14,17,20-hepton [German] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-tri methyl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,22S)-18-[(2R)-3-Hydroxy-2-méthylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)méthyl]-6-isobutyl-9-isopropyl-12-[(R)-méthoxy(phényl)méthyl]-7,15,19-tri méthyl-3-[(2R)-2-méthyl-3-butén-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone [French] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-trimeth yl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosan-2,5,8,11,14,17,20-hepton [German] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,22S)-18-[(2R)-3-Hydroxy-2-methylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-6-isobutyl-9-isopropyl-12-[(R)-methoxy(phenyl)methyl]-7,15,19-trimeth yl-3-[(2R)-2-methyl-3-buten-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,22S)-18-[(2R)-3-Hydroxy-2-méthylpropyl]-22-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)méthyl]-6-isobutyl-9-isopropyl-12-[(R)-méthoxy(phényl)méthyl]-7,15,19-triméth yl-3-[(2R)-2-méthyl-3-butén-1-yl]-1,4,7,10,13,16,19-heptaazacyclodocosane-2,5,8,11,14,17,20-heptone [French] [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaazacyclodocosane-2,5,8,11,14,17,20-heptone, 22-[(R)-hydroxy[1-[1-methyl-1-[(2R)-oxiranyl]ethyl]-1H-indol-3-yl]methyl]-18-[(2R)-3-hydroxy-2-methylpropyl]-12-[(R)-methoxyphenylmet hyl]-7,15,19-trimethyl-3-[(2R)-2-methyl-3-buten-1-yl]-9-(1-methylethyl)-6-(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,22S)- [ACD/Index Name]
1,4,7,10,13,16,19-Heptaazacyclodocosane-2,5,8,11,14,17,20-heptone, 22-[(R)-hydroxy[1-[1-methyl-1-[(2R)-oxiranyl]ethyl]-1H-indol-3-yl]methyl]-18-[(2R)-3-hydroxy-2-methylpropyl]-12-[(R)-methoxyphenylmet hyl]-7,15,19-trimethyl-3-[(2R)-2-methyl-3-buten-1-yl]-9-(1-methylethyl)-6-(2-methylpropyl)-, (3S,6S,9S,12R,15S,22S)- [ACD/Index Name]
cyclomarin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1234.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 192.5±3.0 kJ/mol
Flash Point: 700.3±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 283.6±0.5 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.46
ACD/KOC (pH 5.5): 693.79
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.46
ACD/KOC (pH 7.4): 693.79
Polar Surface Area: 253 Å2
Polarizability: 112.4±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 826.0±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement