ChemSpider 2D Image | (1S,18R)-8-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-20-[3-(3-pyridinyl)propanoyl]-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.0~1,18~.0~17,24~]tetracosa-13(24),14,16-trien-4-one | C33H39N5O5S

(1S,18R)-8-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-20-[3-(3-pyridinyl)propanoyl]-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-one

  • Molecular FormulaC33H39N5O5S
  • Average mass617.758 Da
  • Monoisotopic mass617.267212 Da
  • ChemSpider ID107751345

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,18R)-8-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-20-[3-(3-pyridinyl)propanoyl]-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-on [German] [ACD/IUPAC Name]
(1S,18R)-8-[(2,4-Dimethyl-1,3-thiazol-5-yl)carbonyl]-20-[3-(3-pyridinyl)propanoyl]-12,23-dioxa-3,8,20-triazatetracyclo[11.8.3.01,18.017,24]tetracosa-13(24),14,16-trien-4-one [ACD/IUPAC Name]
(1S,18R)-8-[(2,4-Diméthyl-1,3-thiazol-5-yl)carbonyl]-20-[3-(3-pyridinyl)propanoyl]-12,23-dioxa-3,8,20-triazatétracyclo[11.8.3.01,18.017,24]tétracosa-13(24),14,16-trién-4-one [French] [ACD/IUPAC Name]
4H-6,3a-(Epoxypropanoiminobutanoiminomethano)[1]benzopyrano[3,4-c]pyrrol-18-one, 14-[(2,4-dimethyl-5-thiazolyl)carbonyl]-1,2,3,9b-tetrahydro-2-[1-oxo-3-(3-pyridinyl)propyl]-, (3aS,9bR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 873.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 481.9±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 167.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 9.83
ACD/KOC (pH 5.5): 155.50
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.89
ACD/KOC (pH 7.4): 251.47
Polar Surface Area: 142 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 458.5±5.0 cm3

Click to predict properties on the Chemicalize site


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