ChemSpider 2D Image | 2-Methyl-2-propanyl (12S)-10,13-dimethyl-12-(3-{methyl[(5-methyl-3-pyridinyl)carbonyl]amino}propyl)-11,14-dioxo-3,4,7,8,9,10,11,12,13,14-decahydro-2H-1,5,10,13-benzoxatriazacyclohexadecine-5(6H)-carbo xylate | C34H49N5O6

2-Methyl-2-propanyl (12S)-10,13-dimethyl-12-(3-{methyl[(5-methyl-3-pyridinyl)carbonyl]amino}propyl)-11,14-dioxo-3,4,7,8,9,10,11,12,13,14-decahydro-2H-1,5,10,13-benzoxatriazacyclohexadecine-5(6H)-carbo xylate

  • Molecular FormulaC34H49N5O6
  • Average mass623.783 Da
  • Monoisotopic mass623.368286 Da
  • ChemSpider ID80818352

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(12S)-10,13-Diméthyl-12-(3-{méthyl[(5-méthyl-3-pyridinyl)carbonyl]amino}propyl)-11,14-dioxo-3,4,7,8,9,10,11,12,13,14-décahydro-2H-1,5,10,13-benzoxatriazacyclohexadécine-5(6H)-carboxylate de 2-méthyl-2 -propanyle [French] [ACD/IUPAC Name]
2H-1,5,10,13-Benzoxatriazacyclohexadecine-5(6H)-carboxylic acid, 3,4,7,8,9,10,11,12,13,14-decahydro-10,13-dimethyl-12-[3-[methyl[(5-methyl-3-pyridinyl)carbonyl]amino]propyl]-11,14-dioxo-, 1,1-dimethyl ethyl ester, (12S)- [ACD/Index Name]
2-Methyl-2-propanyl (12S)-10,13-dimethyl-12-(3-{methyl[(5-methyl-3-pyridinyl)carbonyl]amino}propyl)-11,14-dioxo-3,4,7,8,9,10,11,12,13,14-decahydro-2H-1,5,10,13-benzoxatriazacyclohexadecine-5(6H)-carbo xylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(12S)-10,13-dimethyl-12-(3-{methyl[(5-methyl-3-pyridinyl)carbonyl]amino}propyl)-11,14-dioxo-3,4,7,8,9,10,11,12,13,14-decahydro-2H-1,5,10,13-benzoxatriazacyclohexadecin-5(6H)-carbox ylat [German] [ACD/IUPAC 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: 797.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 436.3±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 172.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.64
ACD/KOC (pH 5.5): 1290.01
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.33
ACD/KOC (pH 7.4): 1312.15
Polar Surface Area: 113 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 561.3±3.0 cm3

Click to predict properties on the Chemicalize site


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