ChemSpider 2D Image | (6R,12R,15S,18R)-6-Benzyl-15-methyl-18-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2-oxa-5,8,14,17-tetraazatricyclo[18.2.2.0~8,12~]tetracosa-1(22),20,23-triene-4,7,13,16-tetrone | C33H40N6O7

(6R,12R,15S,18R)-6-Benzyl-15-methyl-18-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2-oxa-5,8,14,17-tetraazatricyclo[18.2.2.08,12]tetracosa-1(22),20,23-triene-4,7,13,16-tetrone

  • Molecular FormulaC33H40N6O7
  • Average mass632.707 Da
  • Monoisotopic mass632.295837 Da
  • ChemSpider ID62720471

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6R,12R,15S,18R)-6-Benzyl-15-methyl-18-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2-oxa-5,8,14,17-tetraazatricyclo[18.2.2.08,12]tetracosa-1(22),20,23-trien-4,7,13,16-tetron [German] [ACD/IUPAC Name]
(6R,12R,15S,18R)-6-Benzyl-15-methyl-18-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2-oxa-5,8,14,17-tetraazatricyclo[18.2.2.08,12]tetracosa-1(22),20,23-triene-4,7,13,16-tetrone [ACD/IUPAC Name]
(6R,12R,15S,18R)-6-Benzyl-15-méthyl-18-[(5-oxo-1,4-diazépan-1-yl)carbonyl]-2-oxa-5,8,14,17-tétraazatricyclo[18.2.2.08,12]tétracosa-1(22),20,23-triène-4,7,13,16-tétrone [French] [ACD/IUPAC Name]
8,11-Etheno-1H,13H-pyrrolo[1,2-g][1,4,7,10,13]oxatetraazacyclononadecine-1,4,14,17(5H)-tetrone, 6-[(hexahydro-5-oxo-1H-1,4-diazepin-1-yl)carbonyl]-2,3,6,7,15,16,19,20,21,21a-decahydro-3-methyl-16-(phe nylmethyl)-, (3S,6R,16R,21aR)- [ACD/Index Name]
(3S,6R,16R,21aR)-16-benzyl-3-methyl-6-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2,3,6,7,15,16,19,20,21,21a-decahydro-1H,13H-8,11-ethenopyrrolo[1,2-g][1,4,7,10,13]oxatetraazacyclononadecine-1,4,14,17(5H)-tetrone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1072.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.5±3.0 kJ/mol
Flash Point: 602.2±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 167.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -2.90
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.13
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.13
Polar Surface Area: 166 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 465.6±5.0 cm3

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