ChemSpider 2D Image | Benzyl [(3S,6R,11R)-6-{2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate | C36H39N3O7

Benzyl [(3S,6R,11R)-6-{2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

  • Molecular FormulaC36H39N3O7
  • Average mass625.711 Da
  • Monoisotopic mass625.278809 Da
  • ChemSpider ID5040296

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3S,6R,11R)-6-{2-[(3S)-3-(Hydroxyméthyl)-3,4-dihydro-2(1H)-isoquinoléinyl]-2-oxoéthyl}-5,12-dioxo-3-phényl-1-oxa-4-azacyclododéc-8-én-11-yl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(3S,6R,11R)-6-{2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate [ACD/IUPAC Name]
Benzyl-[(3S,6R,11R)-6-{2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-2(1H)-isochinolinyl]-2-oxoethyl}-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3S,6R,11R)-6-[2-[(3S)-3,4-dihydro-3-(hydroxymethyl)-2(1H)-isoquinolinyl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]-, phenylmethyl ester [ACD/Index Name]
AML1_002713

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

Density: 1.3±0.1 g/cm3
Boiling Point: 926.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.2±3.0 kJ/mol
Flash Point: 514.0±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 387.23
ACD/KOC (pH 5.5): 2477.81
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.03
ACD/KOC (pH 7.4): 2476.57
Polar Surface Area: 134 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 476.3±5.0 cm3

Click to predict properties on the Chemicalize site


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