ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-[(6S)-6-hydroxyoctyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C34H51N5O6

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-[(6S)-6-hydroxyoctyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

  • Molecular FormulaC34H51N5O6
  • Average mass625.799 Da
  • Monoisotopic mass625.383911 Da
  • ChemSpider ID9192781

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-[(6S)-6-hydroxyoctyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-[(6S)-6-hydroxyoctyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-[(6S)-6-hydroxyoctyl]-6-[(1-méthoxy-1H-indol-3-yl)méthyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-3-[(6S)-6-hydroxyoctyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-, (3S,6S,9S,15aR)- [ACD/Index Name]
Apicidin D2

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 171.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.44
ACD/KOC (pH 5.5): 584.22
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.44
ACD/KOC (pH 7.4): 584.22
Polar Surface Area: 142 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 489.8±7.0 cm3

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