ChemSpider 2D Image | Tirandamycin D | C22H27NO6

Tirandamycin D

  • Molecular FormulaC22H27NO6
  • Average mass401.453 Da
  • Monoisotopic mass401.183838 Da
  • ChemSpider ID26329150
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3Z)-3-{(2E,4E,6R)-1-Hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2,4-heptadien-1-yliden}-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
(3Z)-3-{(2E,4E,6R)-1-Hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3Z)-3-{(2E,4E,6R)-1-Hydroxy-4-méthyl-6-[(1S,3R,4R,5S)-1,4,8-triméthyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-én-3-yl]-2,4-heptadién-1-ylidène}-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 3-[(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2,4-heptadien-1-ylidene]-, (3Z)- [ACD/Index Name]
Tirandamycin D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 635.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.5±6.0 kJ/mol
Flash Point: 337.9±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.88
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 326.0±3.0 cm3

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