ChemSpider 2D Image | (2R,5S,6S,9R,13S,15S)-6-[(2S,3E,5R)-2,5-Dihydroxy-3-hexen-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.0~2,10~.0~5,9~]octadeca-1(17),10-dien-12-one | C25H36O4

(2R,5S,6S,9R,13S,15S)-6-[(2S,3E,5R)-2,5-Dihydroxy-3-hexen-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID24720063

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,5S,6S,9R,13S,15S)-6-[(2S,3E,5R)-2,5-Dihydroxy-3-hexen-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-on [German] [ACD/IUPAC Name]
(2R,5S,6S,9R,13S,15S)-6-[(2S,3E,5R)-2,5-Dihydroxy-3-hexen-2-yl]-15-hydroxy-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one [ACD/IUPAC Name]
(2R,5S,6S,9R,13S,15S)-6-[(2S,3E,5R)-2,5-Dihydroxy-3-hexén-2-yl]-15-hydroxy-5-méthyltétracyclo[11.4.1.02,10.05,9]octadéca-1(17),10-dién-12-one [French] [ACD/IUPAC Name]
6,11-Methano-12H-cyclodec[e]inden-12-one, 3-[(1S,2E,4R)-1,4-dihydroxy-1-methyl-2-penten-1-yl]-1,2,3,3a,4,5,5a,8,9,10,11,13b-dodecahydro-9-hydroxy-3a-methyl-, (3S,3aS,5aR,9S,11S,13bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.8±6.0 kJ/mol
Flash Point: 332.1±28.0 °C
Index of Refraction: 1.590
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.46
ACD/KOC (pH 5.5): 861.18
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.46
ACD/KOC (pH 7.4): 861.18
Polar Surface Area: 78 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 336.5±5.0 cm3

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