4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,7S)-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 91051821

IUPAC4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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)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)/t16-,18-,20-,22-,26+,27+/m0/s1
InChIKeyNHJYIURPTCADHA-KSRMNIBTSA-N
MW505.61 g/mol
LogP2.16
Rot. Bonds7

About 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 91051821) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 CID91051821
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Name4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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)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)/t16-,18-,20-,22-,26+,27+/m0/s1
InChIKeyNHJYIURPTCADHA-KSRMNIBTSA-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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,7S)-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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Related Compounds

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
4-[(5S)-5-[(2R,3Z,5S,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 98774667
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
4-[5-[(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 59908677
4-[(E,5S)-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-oxohex-2-enyl]piperidine-2,6-dione
CID 44543733
4-[(5R)-5-[(2S,5S,6R,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 91501705
4-[(2S,5S)-2-hydroxy-5-[(2R,3Z,5R,6R,8E,12E)-6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 44543735
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
4-[(E,2R,5S)-2-hydroxy-7-[(3S,4S,5S,6E,10E)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 177488340
4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 90429019
4-[5-(6-hydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl)-4-oxohex-2-enyl]piperidine-2,6-dione
CID 75046761
4-[(E,2R,5S)-7-[(3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-2-hydroxy-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 177390751

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 91051821) is 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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)C[C@@H](O)CC2CC(=O)NC(=O)C2)C(C)=C[C@H](C)[C@H]1O.
What is the InChIKey of 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 NHJYIURPTCADHA-KSRMNIBTSA-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)/t16-,18-,20-,22-,26+,27+/m0/s1.
What are the key properties of 4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 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-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,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 91051821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).