ChemSpider 2D Image | (2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-Dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydro-3,10-picenedione | C28H42O4

(2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-Dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydro-3,10-picenedione

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID23327202

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-Dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydro-3,10-picendion [German] [ACD/IUPAC Name]
(2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-Dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydro-3,10-picenedione [ACD/IUPAC Name]
(2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-Dihydroxy-2,4a,6a,9,12b,14a-hexaméthyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadécahydro-3,10-picènedione [French] [ACD/IUPAC Name]
201534-10-3 [RN]
3,10-Picenedione, 1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydro-4,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-, (2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)- [ACD/Index Name]
(2R,4S,4aR,6aR,6bS,11S,12aS,12bS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,9,12b,14a-hexamethyl-1,2,4,4a,5,6,6a,6b,7,8,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-3,10-dione
(2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452498/
Triptocalline A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 318.5±26.6 °C
Index of Refraction: 1.567
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1909.04
ACD/KOC (pH 5.5): 7762.54
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1909.02
ACD/KOC (pH 7.4): 7762.47
Polar Surface Area: 75 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 379.7±5.0 cm3

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