LC2

N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide

Created: 2009-09-09
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count6
Bond Count67
Aromatic Bond Count0
2D diagram of LC2
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Chemical Component Summary

NameN-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide
SynonymsLankacidin C
Systematic Name (OpenEye OEToolkits)N-[(1R,3S,4E,6E,9S,10E,12E,14R,15S,17R)-3,9-dihydroxy-6,12,15,17-tetramethyl-16,19-dioxo-18-oxabicyclo[13.2.2]nonadeca-4,6,10,12-tetraen-14-yl]-2-oxo-propanamide
FormulaC25 H33 N O7
Molecular Weight459.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(C(=O)NC2C=C(C=CC(O)CC=C(C=CC(O)CC1OC(=O)C2(C(=O)C1C)C)C)C)C
SMILESCACTVS3.352C[CH]1[CH]2C[CH](O)C=CC(=CC[CH](O)C=CC(=C[CH](NC(=O)C(C)=O)[C](C)(C(=O)O2)C1=O)C)C
SMILESOpenEye OEToolkits1.7.0CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O)O2)C)NC(=O)C(=O)C)C)O)C)O
Canonical SMILESCACTVS3.352 C[C@@H]1[C@H]2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O)C)C
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O
InChIInChI1.03 InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1
InChIKeyInChI1.03 ATDILMLBOZKFGI-JUTMVFGESA-N

Related Resource References

Resource NameReference
PubChem 6440871
ChEBI CHEBI:80085