ChemSpider 2D Image | (3S,7S)-14-Methoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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)-14-Methoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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 ID71274957

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,7S)-14-Methoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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)-14-Methoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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)-14-Méthoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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, 6,7,18,18a,19,20,21,21a-octahydro-12-methoxy-20-[1-oxo-4-(1H-pyrazol-4-yl)butyl]-, (18aS,21aS)- [ACD/Index Name]
rel-(3S,7S)-14-methoxy-5-[4-(1H-pyrazol-4-yl)butanoyl]-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: 1.2±0.1 g/cm3
Boiling Point: 938.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.6±3.0 kJ/mol
Flash Point: 521.3±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.43
ACD/KOC (pH 5.5): 172.93
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.52
ACD/KOC (pH 7.4): 174.61
Polar Surface Area: 135 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 456.4±3.0 cm3

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