ChemSpider 2D Image | (3S,6S,9S,15aR)-9-Isopropyl-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C33H47N5O6

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

  • Molecular FormulaC33H47N5O6
  • Average mass609.756 Da
  • Monoisotopic mass609.352661 Da
  • ChemSpider ID8049363

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,9S,15aR)-9-Isopropyl-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)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-Isopropyl-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)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-Isopropyl-6-[(1-méthoxy-1H-indol-3-yl)méthyl]-3-(6-oxooctyl)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-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-(1-methylethyl)-3-(6-oxooctyl)-, (3S,6S,9S,15aR)- [ACD/Index Name]
366448-28-4 [RN]
apicidin C

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: 1.620
Molar Refractivity: 166.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.33
ACD/KOC (pH 5.5): 490.81
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.33
ACD/KOC (pH 7.4): 490.81
Polar Surface Area: 139 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 473.8±7.0 cm3

Click to predict properties on the Chemicalize site


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