ChemSpider 2D Image | 1-[(3R,11R)-4-Acetyl-21-methoxy-19-oxa-4,14-diazatetracyclo[18.3.1.0~3,11~.0~5,10~]tetracosa-1(24),5,7,9,20,22-hexaen-14-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-butanone | C35H39N5O5

1-[(3R,11R)-4-Acetyl-21-methoxy-19-oxa-4,14-diazatetracyclo[18.3.1.03,11.05,10]tetracosa-1(24),5,7,9,20,22-hexaen-14-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-butanone

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID81384289

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3R,11R)-4-Acetyl-21-methoxy-19-oxa-4,14-diazatetracyclo[18.3.1.03,11.05,10]tetracosa-1(24),5,7,9,20,22-hexaen-14-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-butanon [German] [ACD/IUPAC Name]
1-[(3R,11R)-4-Acetyl-21-methoxy-19-oxa-4,14-diazatetracyclo[18.3.1.03,11.05,10]tetracosa-1(24),5,7,9,20,22-hexaen-14-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-butanone [ACD/IUPAC Name]
1-[(3R,11R)-4-Acétyl-21-méthoxy-19-oxa-4,14-diazatétracyclo[18.3.1.03,11.05,10]tétracosa-1(24),5,7,9,20,22-hexaén-14-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[(14aR,19bR)-15-acetyl-1,2,4,5,6,7,14,14a,15,19b-decahydro-10-methoxy-3H-13,9-metheno[1,6]oxaazacyclohexadecino[10,9-b]indol-3-yl]-4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
rel-(3R,11R)-4-acetyl-21-methoxy-14-{4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-19-oxa-4,14-diazatetracyclo[18.3.1.03,11.05,10]tetracosa-1(24),5,7,9,20,22-hexaene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 844.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 464.5±37.1 °C
Index of Refraction: 1.577
Molar Refractivity: 167.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2825.98
ACD/KOC (pH 5.5): 10278.30
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2826.44
ACD/KOC (pH 7.4): 10280.00
Polar Surface Area: 111 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 505.6±3.0 cm3

Click to predict properties on the Chemicalize site


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