Found 5 results

Search term: NPWJHTWCKHUSAM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl (1S,2R,3R,4S,5R,8R,9S,10R,13R,15S,16S)-3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.0~2,8~.0~5,9~.0~8,13~.0~17,21~]docosa-17,21-diene-5-carboxylate | C23H26O10

Methyl (1S,2R,3R,4S,5R,8R,9S,10R,13R,15S,16S)-3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate

  • Molecular FormulaC23H26O10
  • Average mass462.447 Da
  • Monoisotopic mass462.152588 Da
  • ChemSpider ID24700759

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R,3R,4S,5R,8R,9S,10R,13R,15S,16S)-3,4,10-Trihydroxy-1,16-diméthyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diène-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-3,12c-(Epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(5H)-carboxylic acid, 1,3a,4,6a,7,7a,8,10,12a,12b-decahydro-1,2,4-trihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (1R,2S,3R,3aS,4R, 6aR,7aS,8S,12aS,12bR,12cR)- [ACD/Index Name]
Methyl (1S,2R,3R,4S,5R,8R,9S,10R,13R,15S,16S)-3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate [ACD/IUPAC Name]
Methyl-(1S,2R,3R,4S,5R,8R,9S,10R,13R,15S,16S)-3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-dien-5-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483630/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 749.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.7±6.0 kJ/mol
Flash Point: 262.5±26.4 °C
Index of Refraction: 1.656
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.34
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 63.34
Polar Surface Area: 149 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 292.5±5.0 cm3

Click to predict properties on the Chemicalize site


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