ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(7-hydroxy-6-oxooctyl)-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 | C34H49N5O7

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(7-hydroxy-6-oxooctyl)-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 FormulaC34H49N5O7
  • Average mass639.782 Da
  • Monoisotopic mass639.363220 Da
  • ChemSpider ID8049850

  • defined stereocentres - 4 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-(7-hydroxy-6-oxooctyl)-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-(7-hydroxy-6-oxooctyl)-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-(7-hydroxy-6-oxooctyl)-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-(7-hydroxy-6-oxooctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-, (3S,6S,9S,15aR)- [ACD/Index Name]
(6S,9S,12S,14aR)-6-sec-Butyl-12-(7-hydroxy-6-oxo-octyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone
Apicidin D1
CHEMBL356176

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: 1.624
Molar Refractivity: 171.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.23
ACD/KOC (pH 5.5): 360.73
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.23
ACD/KOC (pH 7.4): 360.73
Polar Surface Area: 159 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 487.0±7.0 cm3

Click to predict properties on the Chemicalize site


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