ChemSpider 2D Image | 2-Methyl-2-propanyl (12S)-10,13-dimethyl-12-(3-{methyl[(4-methyl-1,3-thiazol-5-yl)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)- carboxylate | C32H47N5O6S

2-Methyl-2-propanyl (12S)-10,13-dimethyl-12-(3-{methyl[(4-methyl-1,3-thiazol-5-yl)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)- carboxylate

  • Molecular FormulaC32H47N5O6S
  • Average mass629.810 Da
  • Monoisotopic mass629.324707 Da
  • ChemSpider ID80818359

  • 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[(4-méthyl-1,3-thiazol-5-yl)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-mét hyl-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[(4-methyl-5-thiazolyl)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[(4-methyl-1,3-thiazol-5-yl)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)- carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(12S)-10,13-dimethyl-12-(3-{methyl[(4-methyl-1,3-thiazol-5-yl)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)-c arboxylat [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: 795.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 434.8±32.9 °C
Index of Refraction: 1.532
Molar Refractivity: 170.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.17
ACD/KOC (pH 5.5): 1110.24
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.21
ACD/KOC (pH 7.4): 1110.65
Polar Surface Area: 141 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 550.8±3.0 cm3

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