ChemSpider 2D Image | (3Z,5S,7S,9Z,10aS,13aS,14S,16aS)-5-Hydroxy-7-(hydroxymethyl)-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione | C25H37NO5

(3Z,5S,7S,9Z,10aS,13aS,14S,16aS)-5-Hydroxy-7-(hydroxymethyl)-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione

  • Molecular FormulaC25H37NO5
  • Average mass431.565 Da
  • Monoisotopic mass431.267181 Da
  • ChemSpider ID78437211

  • 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

(3Z,5S,7S,9Z,10aS,13aS,14S,16aS)-5-Hydroxy-7-(hydroxymethyl)-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindol-2,16(5H)-dion [German] [ACD/IUPAC Name]
(3Z,5S,7S,9Z,10aS,13aS,14S,16aS)-5-Hydroxy-7-(hydroxymethyl)-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione [ACD/IUPAC Name]
(3Z,5S,7S,9Z,10aS,13aS,14S,16aS)-5-Hydroxy-7-(hydroxyméthyl)-14-isobutyl-9,12,13-triméthyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododécino[2,3-d]isoindole-2,16(5H)-dione [French] [ACD/IUPAC Name]
2H-Oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione, 6,7,8,10a,13,13a,14,15-octahydro-5-hydroxy-7-(hydroxymethyl)-9,12,13-trimethyl-14-(2-methylpropyl)-, (3Z,5S,7S,9Z,10aS,13aS,14S,16aS)- [ACD/Index Name]
Phomacin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.05
ACD/KOC (pH 5.5): 837.26
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.05
ACD/KOC (pH 7.4): 837.26
Polar Surface Area: 96 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 368.5±5.0 cm3

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