N3A

2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid

Created: 2009-06-03
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count5
Bond Count62
Aromatic Bond Count6
2D diagram of N3A
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Chemical Component Summary

Name2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid
SynonymsPlatencin A1
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H27 N O7
Molecular Weight441.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC4(C(=O)C=CC32C/C(=C)C(CC2O)CC34)C
SMILESCACTVS3.341C[C]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[CH]3C[CH]4C[CH](O)[C]3(CC4=C)C=CC1=O
SMILESOpenEye OEToolkits1.5.0CC1(C2CC3CC(C2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
Canonical SMILESCACTVS3.341 C[C@]1(CCC(=O)Nc2c(O)ccc(C(O)=O)c2O)[C@@H]3C[C@@H]4C[C@@H](O)[C@]3(CC4=C)C=CC1=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)Nc4c(ccc(c4O)C(=O)O)O
InChIInChI1.03 InChI=1S/C24H27NO7/c1-12-11-24-8-5-17(27)23(2,16(24)9-13(12)10-18(24)28)7-6-19(29)25-20-15(26)4-3-14(21(20)30)22(31)32/h3-5,8,13,16,18,26,28,30H,1,6-7,9-11H2,2H3,(H,25,29)(H,31,32)/t13-,16+,18-,23+,24+/m1/s1
InChIKeyInChI1.03 KCPPASJQWABQQM-XLJNEENLSA-N

Related Resource References

Resource NameReference
PubChem 44608010
ChEBI CHEBI:68249