ChemSpider 2D Image | (3S,7S)-5-[(3,5-Dimethyl-1H-pyrazol-1-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.2~12,15~.0~3,7~]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione | C30H35N5O6

(3S,7S)-5-[(3,5-Dimethyl-1H-pyrazol-1-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

  • Molecular FormulaC30H35N5O6
  • Average mass561.629 Da
  • Monoisotopic mass561.258728 Da
  • ChemSpider ID71278039

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,7S)-5-[(3,5-Dimethyl-1H-pyrazol-1-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaen-9,18-dion [German] [ACD/IUPAC Name]
(3S,7S)-5-[(3,5-Dimethyl-1H-pyrazol-1-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione [ACD/IUPAC Name]
(3S,7S)-5-[2-(3,5-Diméthyl-1H-pyrazol-1-yl)acétyl]-14-méthoxy-2,16-dioxa-5,8,19-triazatétracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaène-9,18-dione [French] [ACD/IUPAC Name]
2,5:11,14-Dietheno-15H-pyrrolo[3,4-k][1,10,4,13]dioxadiazacycloeicosine-8,17(9H,16H)-dione, 20-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-6,7,18,18a,19,20,21,21a-octahydro-12-methoxy-, (18aS,21aS)- [ACD/Index Name]
rel-(3S,7S)-5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 882.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.3±3.0 kJ/mol
Flash Point: 487.6±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 151.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.91
ACD/KOC (pH 5.5): 152.90
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.93
ACD/KOC (pH 7.4): 153.21
Polar Surface Area: 124 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 416.5±7.0 cm3

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