ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S,21S)-6-[(1R)-1,3-dimethylbut-2-enyl]-3-[(R)-hydroxy-[1-[1-methyl-1-[(2R)-oxiran-2-yl]ethyl]indol-3-yl]methyl]-21-[(2R)-3-hydroxy-2-methyl-propyl]-9-isobutyl-12-isopropyl-15-[(R)-methoxy-phenyl-methyl]-1,10,18-trimethyl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone | C56H82N8O11

(3S,6S,9S,12S,15S,18S,21S)-6-[(1R)-1,3-dimethylbut-2-enyl]-3-[(R)-hydroxy-[1-[1-methyl-1-[(2R)-oxiran-2-yl]ethyl]indol-3-yl]methyl]-21-[(2R)-3-hydroxy-2-methyl-propyl]-9-isobutyl-12-isopropyl-15-[(R)-methoxy-phenyl-methyl]-1,10,18-trimethyl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

  • Molecular FormulaC56H82N8O11
  • Average mass1043.297 Da
  • Monoisotopic mass1042.610352 Da
  • ChemSpider ID8947744

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,6S,9S,12S,15S,18S,21S)-21-[(2R)-3-Hydroxy-2-methylpropyl]-3-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)methyl]-9-isobutyl-12-isopropyl-15-[(R)-methoxy(phenyl)methyl]-1,10,18-tri methyl-6-[(2R)-4-methyl-3-penten-2-yl]-1,4,7,10,13,16,19-heptaazacyclohenicosan-2,5,8,11,14,17,20-hepton [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S,21S)-21-[(2R)-3-Hydroxy-2-méthylpropyl]-3-[(R)-hydroxy(1-{2-[(2R)-2-oxiranyl]-2-propanyl}-1H-indol-3-yl)méthyl]-9-isobutyl-12-isopropyl-15-[(R)-méthoxy(phényl)méthyl]-1,10,18-tri méthyl-6-[(2R)-4-méthyl-3-pentén-2-yl]-1,4,7,10,13,16,19-heptaazacyclohénicosane-2,5,8,11,14,17,20-heptone [French] [ACD/IUPAC Name]
169062-92-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [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: 1234.2±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: 700.2±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 283.4±0.5 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.15
ACD/KOC (pH 5.5): 1244.84
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.15
ACD/KOC (pH 7.4): 1244.84
Polar Surface Area: 253 Å2
Polarizability: 112.4±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 825.1±7.0 cm3

Click to predict properties on the Chemicalize site


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