ChemSpider 2D Image | (1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1~2,5~.0~3,18~.0~3,21~.0~6,15~.0~9,14~]heptacosa-8,11-diene-13,19,24,27-tetrone | C28H32O9

(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

  • Molecular FormulaC28H32O9
  • Average mass512.548 Da
  • Monoisotopic mass512.204651 Da
  • ChemSpider ID23326868

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-dien-13,19,24,27-tetron [German] [ACD/IUPAC Name]
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-Dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone [ACD/IUPAC Name]
(1S,2S,3R,5R,6R,14R,15S,18R,21S,22R,25S)-5,18-Dihydroxy-1,14,21,25-tétraméthyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diène-13,19,24,27-tétrone [French] [ACD/IUPAC Name]
1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,10H)-tetrone, 2,3,6,6a,8a,9,10a,10b,14,16,16a,17-dodecahydro-8a,17-dihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR, 10aS,10bR,16aR,17R,18aR)- [ACD/Index Name]
(1S,2S,3S,6R,6aS,8aR,10aS,10bR,16aR,17R,18aR)-8a,17-dihydroxy-2,3,6a,10b-tetramethyl-2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8H-1,17:2,6-dimethanonaphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocine-4,8,11,19(1H,8aH)-tetrone
1,17:2,6-dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,10H)-tetrone, 2,3,6,6a,8a,9,10a,10b,14,16,16a,17-dodecahydro-8a,17-dihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16aR,17R,18aR)-
25,26-Epidihydrophysalin C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL447017/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 772.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 260.8±26.4 °C
Index of Refraction: 1.644
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.73
ACD/KOC (pH 5.5): 202.80
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.71
ACD/KOC (pH 7.4): 202.39
Polar Surface Area: 136 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 347.3±5.0 cm3

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