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Search term: 24713077 (Found by CSID)
ChemSpider 2D Image | 8alpha-19-dihydroxylabd-13E-ene-15-oic acid | C20H34O4

8α-19-dihydroxylabd-13E-ene-15-oic acid

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID24713077

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2E)-5-[(1R,2R,4aR,5R,8aS)-2-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyldecahydro-1-naphthalenyl]-3-methyl-2-pentenoic acid [ACD/IUPAC Name]
(2E)-5-[(1R,2R,4aR,5R,8aS)-2-Hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyldecahydro-1-naphthalinyl]-3-methyl-2-pentensäure [German] [ACD/IUPAC Name]
2-Pentenoic acid, 5-[(1R,2R,4aR,5R,8aS)-decahydro-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1-naphthalenyl]-3-methyl-, (2E)- [ACD/Index Name]
8α-19-dihydroxylabd-13E-ene-15-oic acid
Acide (2E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxyméthyl)-2,5,8a-triméthyldécahydro-1-naphtalényl]-3-méthyl-2-penténoïque [French] [ACD/IUPAC Name]
(2E)-5-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyldecahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
8α,19-dihydroxylabd-13E-ene-15-oic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507405/
  • Miscellaneous

    • Chemical Class:

      A labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8<stereo>alpha</stereo> and 19 and a carboxy group at position 15. Isolated fr om the aerial parts of <ital>Crassocephalum mannii</ital>, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). ChEBI CHEBI:65789
      A labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated fr; om the aerial p arts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65789
      A labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial par ts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). ChEBI CHEBI:65789

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 264.7±15.5 °C
Index of Refraction: 1.512
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 112.42
ACD/KOC (pH 5.5): 739.66
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 14.02
Polar Surface Area: 78 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 317.2±3.0 cm3

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