ChemSpider 2D Image | yadanziolide T | C20H28O8

yadanziolide T

  • Molecular FormulaC20H28O8
  • Average mass396.431 Da
  • Monoisotopic mass396.178406 Da
  • ChemSpider ID28483436

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2R,3S,3aS,4R,6aR,7aS,11S,11aS,11bR,11cS)-1,2,3,3a,4,6a,7,7a,11,11a,11b,11c-Dodecahydro-1,2,4,11-tetrahydroxy-3-(hydroxymethyl)-8,11a,11c-trimethylphenanthro[10,1-bc]pyran-5,10-dione
(1β,11β,12α,15β)-1,11,12,15,21-Pentahydroxypicras-3-en-2,16-dion [German] [ACD/IUPAC Name]
(1β,11β,12α,15β)-1,11,12,15,21-Pentahydroxypicras-3-ene-2,16-dione [ACD/IUPAC Name]
(1β,11β,12α,15β)-1,11,12,15,21-Pentahydroxypicras-3-ène-2,16-dione [French] [ACD/IUPAC Name]
1346764-96-2 [RN]
Picras-3-ene-2,16-dione, 1,11,12,15,21-pentahydroxy-, (1β,11β,12α,15β)- [ACD/Index Name]
yadanziolide T
rel-(1β,11β,12α,15β)-1,11,12,15,21-pentahydroxypicras-3-ene-2,16-dione
  • Miscellaneous

    • Chemical Class:

      A quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of <ital>Brucea mo llis</ital>, it exhibits cytotoxic activity. ChEBI CHEBI:68928
      A quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mo; llis , it exhibits cytotoxic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68928
      A quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. ChEBI CHEBI:68928

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.4±6.0 kJ/mol
Flash Point: 229.6±25.0 °C
Index of Refraction: 1.612
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.43
Polar Surface Area: 145 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 276.0±3.0 cm3

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