ChemSpider 2D Image | (6S,10S)-6-[(2S)-2-Butanyl]-4-methyl-5,8,12-trioxo-N-[4-(1-piperidinylmethyl)benzyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C33H45N5O5

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

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID80820796
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6S,10S)-6-[(2S)-2-Butanyl]-4-methyl-5,8,12-trioxo-N-[4-(1-piperidinylmethyl)benzyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(6S,10S)-6-[(2S)-2-Butanyl]-4-methyl-5,8,12-trioxo-N-[4-(1-piperidinylmethyl)benzyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(6S,10S)-6-[(2S)-2-Butanyl]-4-méthyl-5,8,12-trioxo-N-[4-(1-pipéridinylméthyl)benzyl]-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-4-methyl-6-[(1S)-1-methylpropyl]-5,8,12-trioxo-N-[[4-(1-piperidinylmethyl)phenyl]methyl]-, (6S,10S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 899.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 497.5±34.3 °C
Index of Refraction: 1.546
Molar Refractivity: 163.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.19
Polar Surface Area: 120 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 517.6±3.0 cm3

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