N32

2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid

Created: 2009-06-02
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count4
Bond Count61
Aromatic Bond Count6
2D diagram of N32
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Chemical Component Summary

Name2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
SynonymsPlatencin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H27 N O6
Molecular Weight425.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C
SMILESCACTVS3.370C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4CC[C]3(CC4=C)C=CC1=O
SMILESOpenEye OEToolkits1.7.6CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
Canonical SMILESCACTVS3.370 C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4CC[C@]3(CC4=C)C=CC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
InChIInChI1.03 InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1
InChIKeyInChI1.03 DWUHGPPFFABTIY-RLWZQHMASA-N

Related Resource References

Resource NameReference
PubChem 16745128
ChEMBL CHEMBL1092943
ChEBI CHEBI:68241
CCDC/CSD OHUPAJ
COD 4105265