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

C27H39NO7 — CID 53300295

IUPAC4-[(5S)-5-[(2R,5R,6S,7S)-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]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27+/m1/s1
InChIKeyOGYMUMAKGYYNHV-IALWSJQVSA-N
MW489.61 g/mol
LogP3.19
Rot. Bonds7

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

4-[(5S)-5-[(2R,5R,6S,7S)-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 53300295) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[(5S)-5-[(2R,5R,6S,7S)-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-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
PubChem CID53300295
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name4-[(5S)-5-[(2R,5R,6S,7S)-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]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27+/m1/s1
InChIKeyOGYMUMAKGYYNHV-IALWSJQVSA-N
XLogP3.19
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[(2R,5R,6S,7S)-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-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione (CID 53300295) is 4-[(5S)-5-[(2R,5R,6S,7S)-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-[(5S)-5-[(2R,5R,6S,7S)-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-[(5S)-5-[(2R,5R,6S,7S)-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]1C=CCCC=CC(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O.
What is the InChIKey of 4-[(5S)-5-[(2R,5R,6S,7S)-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 OGYMUMAKGYYNHV-IALWSJQVSA-N. The full InChI is InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27+/m1/s1.
What are the key properties of 4-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
4-[(5S)-5-[(2R,5R,6S,7S)-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 489.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(2R,5R,6S,7S)-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 53300295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).