ChemSpider 2D Image | (3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[3-(3-methoxyphenyl)propyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C33H46N4O6

(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[3-(3-methoxyphenyl)propyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID80820377

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[3-(3-methoxyphenyl)propyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[3-(3-methoxyphenyl)propyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(3S,6S,10S)-6-[(2S)-2-Butanyl]-3-isobutyl-N-[3-(3-méthoxyphényl)propyl]-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-10-carboxamide [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-10-carboxamide, 3,4,5,6,7,8,9,10,11,12-decahydro-N-[3-(3-methoxyphenyl)propyl]-6-[(1S)-1-methylpropyl]-3-(2-methylpropyl)-5,8,12-trioxo-, (3S,6S,10S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 911.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 505.2±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 163.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.59
ACD/KOC (pH 5.5): 1062.22
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.59
ACD/KOC (pH 7.4): 1062.21
Polar Surface Area: 135 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 544.2±3.0 cm3

Click to predict properties on the Chemicalize site


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