POU

Peloruside A

Created: 2014-01-31
Last modified:  2021-03-13

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count10
Bond Count87
Aromatic Bond Count0
2D diagram of POU
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePeloruside A
Synonyms(1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
Systematic Name (OpenEye OEToolkits)(1R,3R,4S,7S,9S,11S,13R,14R,15R)-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-4,11,13,14-tetrakis(oxidanyl)-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
FormulaC27 H48 O11
Molecular Weight548.663
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1OC(C(=C/C(CC)CO)\C)CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C1O)CC(OC)C2O
SMILESCACTVS3.385CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[C]2(O)O[CH](C[CH](OC)[CH](O)C(=O)O1)C[CH](OC)[CH]2O)OC
SMILESOpenEye OEToolkits1.7.6CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
Canonical SMILESCACTVS3.385 CC[C@@H](CO)\C=C(\C)[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@]2(O)O[C@@H](C[C@@H](OC)[C@H](O)C(=O)O1)C[C@@H](OC)[C@H]2O)OC
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C([C@@]2([C@@H]([C@@H](C[C@@H](O2)C[C@H]([C@@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC
InChIInChI1.03 InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1
InChIKeyInChI1.03 NETARJWZTMGMRM-QOXVJYTGSA-N

Related Resource References

Resource NameReference
PubChem 11353344
ChEMBL CHEMBL4218957