4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione

C27H39NO8 — CID 44563521

IUPAC4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
SMILESCO[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]1O
InChIInChI=1S/C27H39NO8/c1-16-11-17(2)27(36-25(33)10-8-6-5-7-9-22(35-4)26(16)34)18(3)21(30)15-20(29)12-19-13-23(31)28-24(32)14-19/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11-/t16-,18-,20-,22+,26+,27+/m1/s1
InChIKeyNHJYIURPTCADHA-KNZWQXTDSA-N
MW505.61 g/mol
LogP2.16
Rot. Bonds7

About 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione

4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione (PubChem CID 44563521) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
PubChem CID44563521
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Name4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
SMILESCO[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]1O
InChIInChI=1S/C27H39NO8/c1-16-11-17(2)27(36-25(33)10-8-6-5-7-9-22(35-4)26(16)34)18(3)21(30)15-20(29)12-19-13-23(31)28-24(32)14-19/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11-/t16-,18-,20-,22+,26+,27+/m1/s1
InChIKeyNHJYIURPTCADHA-KNZWQXTDSA-N
XLogP2.16
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The IUPAC name of 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione (CID 44563521) is 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione is 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]1O.
What is the InChIKey of 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The InChIKey is NHJYIURPTCADHA-KNZWQXTDSA-N. The full InChI is InChI=1S/C27H39NO8/c1-16-11-17(2)27(36-25(33)10-8-6-5-7-9-22(35-4)26(16)34)18(3)21(30)15-20(29)12-19-13-23(31)28-24(32)14-19/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11-/t16-,18-,20-,22+,26+,27+/m1/s1.
What are the key properties of 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione has a molecular weight of 505.61 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione is sourced from PubChem (CID 44563521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).