ChemSpider 2D Image | (2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadien-2-yl]oxacyclododec-4-en-6-yl 4-methyl-1-piperazinecarboxylate | C31H45N3O6

(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadien-2-yl]oxacyclododec-4-en-6-yl 4-methyl-1-piperazinecarboxylate

  • Molecular FormulaC31H45N3O6
  • Average mass555.706 Da
  • Monoisotopic mass555.330811 Da
  • ChemSpider ID71360838

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadien-2-yl]oxacyclododec-4-en-6-yl 4-methyl-1-piperazinecarboxylate [ACD/IUPAC Name]
(2S,3S,4E,6S,7R,10R)-7,10-Dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadien-2-yl]oxacyclododec-4-en-6-yl-4-methyl-1-piperazincarboxylat [German] [ACD/IUPAC Name]
1-Piperazinecarboxylic acid, 4-methyl-, (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-2-[(1E,3E,5R)-1-methyl-5-(2-pyridinyl)-1,3-hexadien-1-yl]-12-oxooxacyclododec-4-en-6-yl ester [ACD/Index Name]
4-Méthyl-1-pipérazinecarboxylate de (2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-diméthyl-12-oxo-2-[(2E,4E,6R)-6-(2-pyridinyl)-2,4-heptadién-2-yl]oxacyclododéc-4-én-6-yle [French] [ACD/IUPAC Name]
1825302-42-8 [RN]
H3B-8800

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 5.44
ACD/KOC (pH 5.5): 44.57
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 126.15
ACD/KOC (pH 7.4): 1032.69
Polar Surface Area: 112 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 464.5±5.0 cm3

Click to predict properties on the Chemicalize site


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