ChemSpider 2D Image | (3Z)-3-{(2E,4E)-1-Hydroxy-4-methyl-6-[(1S,4R,6S,7R,8S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0~2,4~]dec-8-yl]-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione (non-preferred name) | C22H27NO7

(3Z)-3-{(2E,4E)-1-Hydroxy-4-methyl-6-[(1S,4R,6S,7R,8S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione (non-preferred name)

  • Molecular FormulaC22H27NO7
  • Average mass417.452 Da
  • Monoisotopic mass417.178741 Da
  • ChemSpider ID66424464

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3Z)-3-{(2E,4E)-1-Hydroxy-4-methyl-6-[(1S,4R,6S,7R,8S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-2,4-heptadien-1-yliden}-2,4-pyrrolidindion (non-preferred name) [German] [ACD/IUPAC Name]
(3Z)-3-{(2E,4E)-1-Hydroxy-4-methyl-6-[(1S,4R,6S,7R,8S)-1,2,7-trimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]dec-8-yl]-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione (non-preferred name) [ACD/IUPAC Name]
(3Z)-3-{(2E,4E)-1-Hydroxy-4-méthyl-6-[(1S,4R,6S,7R,8S)-1,2,7-triméthyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.02,4]déc-8-yl]-2,4-heptadién-1-ylidène}-2,4-pyrrolidinedione (non-preferred name) [French] [ACD/IUPAC Name]
Tirandamycin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 340.3±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.59
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 319.3±3.0 cm3

Click to predict properties on the Chemicalize site


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