ChemSpider 2D Image | Benzyl [(3S,6R,11R)-6-{2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-2(1H)-isoquinolinyl]-2-oxoethyl}-3-(2-naphthylcarbamoyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate | C41H42N4O8

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

  • Molecular FormulaC41H42N4O8
  • Average mass718.794 Da
  • Monoisotopic mass718.300293 Da
  • ChemSpider ID5040587
  • 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}-3-(2-naphtylcarbamoyl)-5,12-dioxo-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}-3-(2-naphthylcarbamoyl)-5,12-dioxo-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}-3-(2-naphthylcarbamoyl)-5,12-dioxo-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]-3-[(2-naphthalenylamino)carbonyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]-, phenylmethyl es ter [ACD/Index Name]
AML1_003025

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1065.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.6±3.0 kJ/mol
Flash Point: 598.3±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 197.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 465.18
ACD/KOC (pH 5.5): 2825.44
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.89
ACD/KOC (pH 7.4): 2823.66
Polar Surface Area: 163 Å2
Polarizability: 78.4±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 528.7±5.0 cm3

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