4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

C77H114FNO20 — CID 162029078

About 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one

4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (PubChem CID 162029078) has the molecular formula C77H114FNO20 and a molecular weight of 1392.74 g/mol. Its IUPAC name is 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.

Molecular Properties

• Compound Name: 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
• PubChem CID: 162029078
• Molecular Formula: C77H114FNO20
• Molecular Weight: 1392.74 g/mol
• Exact Mass: 1391.79
• IUPAC Name: 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
• SMILES: CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@H]1F.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(C)=O)/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C27H38FNO7.C20H30O5.C16H24O4.C14H22O4/c1-16-11-17(2)27(36-25(34)10-8-6-5-7-9-22(35-4)26(16)28)18(3)21(31)15-20(30)12-19-13-23(32)29-24(33)14-19;1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23;1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12;1-10-8-11(2)14(16)12(17-3)6-4-5-7-13(15)18-9-10/h7-11,16,18-20,22,26-27,30H,5-6,12-15H2,1-4H3,(H,29,32,33);8-13,15,17,19-20,23H,6-7H2,1-5H3;6-10,13-14,16,18H,4-5,11H2,1-3H3;4,6,8,11-12,14,16H,5,7,9H2,1-3H3/b9-7+,10-8+,17-11-;10-8+,11-9+,14-12-;8-6+,9-7+,12-10-;6-4+,10-8-/t16-,18-,20-,22+,26-,27+;13-,15-,17+,19+,20+;13-,14+,16+;11-,12+,14+/m1111/s1
• InChIKey: YVTXVABRWRFMPA-OUGPFNOGSA-N
• XLogP: 10.36
• TPSA: 303.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.74
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?

The IUPAC name of 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one (CID 162029078) is 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one.

What is the SMILES notation for 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?

The canonical SMILES for 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is CO[C@H]1/C=C/CC/C=C/C(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@H]1F.CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(C)=O)/C(C)=C\[C@@H](C)[C@@H]1O.CO[C@H]1/C=C/CCC(=O)OC/C(C)=C\[C@@H](C)[C@@H]1O.

What is the InChIKey of 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?

The InChIKey is YVTXVABRWRFMPA-OUGPFNOGSA-N. The full InChI is InChI=1S/C27H38FNO7.C20H30O5.C16H24O4.C14H22O4/c1-16-11-17(2)27(36-25(34)10-8-6-5-7-9-22(35-4)26(16)28)18(3)21(31)15-20(30)12-19-13-23(32)29-24(33)14-19;1-13-12-14(2)20(15(3)16(4)21)25-18(22)11-9-7-6-8-10-17(24-5)19(13)23;1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12;1-10-8-11(2)14(16)12(17-3)6-4-5-7-13(15)18-9-10/h7-11,16,18-20,22,26-27,30H,5-6,12-15H2,1-4H3,(H,29,32,33);8-13,15,17,19-20,23H,6-7H2,1-5H3;6-10,13-14,16,18H,4-5,11H2,1-3H3;4,6,8,11-12,14,16H,5,7,9H2,1-3H3/b9-7+,10-8+,17-11-;10-8+,11-9+,14-12-;8-6+,9-7+,12-10-;6-4+,10-8-/t16-,18-,20-,22+,26-,27+;13-,15-,17+,19+,20+;13-,14+,16+;11-,12+,14+/m1111/s1.

What are the key properties of 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one?

4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one has a molecular weight of 1392.74 g/mol, XLogP of 10.36, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one is sourced from PubChem (CID 162029078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).