ChemSpider 2D Image | (3S,7S)-5-[(1-Isopropyl-1H-pyrazol-4-yl)carbonyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.1~12,16~.0~3,7~]heptacosa-1(24),12(27),13,15,22,25-hexaene-9,19-dione | C30H35N5O6

(3S,7S)-5-[(1-Isopropyl-1H-pyrazol-4-yl)carbonyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(24),12(27),13,15,22,25-hexaene-9,19-dione

  • Molecular FormulaC30H35N5O6
  • Average mass561.629 Da
  • Monoisotopic mass561.258728 Da
  • ChemSpider ID71274991

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,7S)-5-[(1-Isopropyl-1H-pyrazol-4-yl)carbonyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(24),12(27),13,15,22,25-hexaen-9,19-dion [German] [ACD/IUPAC Name]
(3S,7S)-5-[(1-Isopropyl-1H-pyrazol-4-yl)carbonyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(24),12(27),13,15,22,25-hexaene-9,19-dione [ACD/IUPAC Name]
(3S,7S)-5-[(1-Isopropyl-1H-pyrazol-4-yl)carbonyl]-15-méthoxy-2,17-dioxa-5,8,20-triazatétracyclo[20.2.2.112,16.03,7]heptacosa-1(24),12(27),13,15,22,25-hexaène-9,19-dione [French] [ACD/IUPAC Name]
16H-2,5-Etheno-11,15-methenopyrrolo[3,4-k][1,10,4,13]dioxadiazacycloheneicosine-8,18(9H,17H)-dione, 6,7,19,19a,20,21,22,22a-octahydro-12-methoxy-21-[[1-(1-methylethyl)-1H-pyrazol-4-yl]carbonyl]-, (19a S,22aS)- [ACD/Index Name]
rel-(3S,7S)-5-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(24),12(27),13,15,22,25-hexaene-9,19-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: 862.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.3±3.0 kJ/mol
Flash Point: 475.2±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: -0.10
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.14
ACD/KOC (pH 5.5): 96.29
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 96.29
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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