ChemSpider 2D Image | (3E)-3-{(2E,4E,6R)-1-Hydroxy-6-[(1S,2R,4S,6S,7R,8R)-2-(hydroxymethyl)-1,7-dimethyl-5-oxo-3,9,10-trioxatricyclo[4.3.1.0~2,4~]dec-8-yl]-4-methyl-2,4-heptadien-1-ylidene}-2,4-pyrrolidinedione (non-prefer red name) | C22H27NO8

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

  • Molecular FormulaC22H27NO8
  • Average mass433.452 Da
  • Monoisotopic mass433.173676 Da
  • ChemSpider ID24660510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 688.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 370.1±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.94
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 317.9±3.0 cm3

Click to predict properties on the Chemicalize site


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