PXI

4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

Created:	2005-11-09
Last modified:	2011-06-04

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5 entries where PXI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	10
Bond Count	76
Aromatic Bond Count	0

2D diagram of PXI

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Chemical Component Summary
Name	4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
Systematic Name (OpenEye OEToolkits)	(3R,4S,5S,7S,9E,11R,12R)-4-[(2R,3S,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
Formula	C₂₅ H₄₃ N O₆
Molecular Weight	453.612
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C
SMILES	CACTVS	3.341	CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=C[CH]1C
SMILES	OpenEye OEToolkits	1.5.0	CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)C
Canonical SMILES	CACTVS	3.341	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C
InChI	InChI	1.03	InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1
InChIKey	InChI	1.03	DZGHWPQKGWXOHD-OYZFACIPSA-N

Related Resource References

Resource Name	Reference
PubChem	10062748

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.