ChemSpider 2D Image | (2E,4E,6E)-7-{(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-{[(2S)-2-[(2R,3R,4R,6S)-2,3-Dihydroxy-6-[(1E,3E)-5-hydroxy-1,3-pentadien-1-yl]-5,5-dimethyl-4-(2-phenylacetoxy)tetrahydro-2H-pyran-2-yl]-3-{[(2R,4S,5R,6S)-5 -{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propanoyl]am ino}-3-methoxy-4-methyl-4,6-octadien-2-yl]-3-hydroxytetrahydro-2-furanyl}-2,4,6-heptatrienoic acid (non-preferred name) | C65H95NO22

(2E,4E,6E)-7-{(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-{[(2S)-2-[(2R,3R,4R,6S)-2,3-Dihydroxy-6-[(1E,3E)-5-hydroxy-1,3-pentadien-1-yl]-5,5-dimethyl-4-(2-phenylacetoxy)tetrahydro-2H-pyran-2-yl]-3-{[(2R,4S,5R,6S)-5 -{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}propanoyl]am ino}-3-methoxy-4-methyl-4,6-octadien-2-yl]-3-hydroxytetrahydro-2-furanyl}-2,4,6-heptatrienoic acid (non-preferred name)

  • Molecular FormulaC65H95NO22
  • Average mass1242.443 Da
  • Monoisotopic mass1241.634521 Da
  • ChemSpider ID78441426

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres

More details:

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

Phenelfamycin H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1179.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 182.9±3.0 kJ/mol
Flash Point: 667.4±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 324.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 7
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 4
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 142.02
ACD/KOC (pH 5.5): 547.10
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 8.89
Polar Surface Area: 305 Å2
Polarizability: 128.6±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 969.7±5.0 cm3

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