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

C26H35NO7 — CID 44563520

IUPAC4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione
SMILESC/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H35NO7/c1-16-13-17(2)26(34-24(32)12-7-5-4-6-10-21(29)25(16)33)18(3)20(28)11-8-9-19-14-22(30)27-23(31)15-19/h6-8,10-13,16,18-19,21,25-26,29,33H,4-5,9,14-15H2,1-3H3,(H,27,30,31)/b10-6+,11-8+,12-7+,17-13-/t16-,18-,21+,25+,26+/m1/s1
InChIKeyWZBJCRHBCKMTQP-WULNYKMUSA-N
MW473.57 g/mol
LogP2.31
Rot. Bonds5

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

4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione (PubChem CID 44563520) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione
PubChem CID44563520
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione
SMILESC/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H35NO7/c1-16-13-17(2)26(34-24(32)12-7-5-4-6-10-21(29)25(16)33)18(3)20(28)11-8-9-19-14-22(30)27-23(31)15-19/h6-8,10-13,16,18-19,21,25-26,29,33H,4-5,9,14-15H2,1-3H3,(H,27,30,31)/b10-6+,11-8+,12-7+,17-13-/t16-,18-,21+,25+,26+/m1/s1
InChIKeyWZBJCRHBCKMTQP-WULNYKMUSA-N
XLogP2.31
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione (CID 44563520) is 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione is C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione?
The InChIKey is WZBJCRHBCKMTQP-WULNYKMUSA-N. The full InChI is InChI=1S/C26H35NO7/c1-16-13-17(2)26(34-24(32)12-7-5-4-6-10-21(29)25(16)33)18(3)20(28)11-8-9-19-14-22(30)27-23(31)15-19/h6-8,10-13,16,18-19,21,25-26,29,33H,4-5,9,14-15H2,1-3H3,(H,27,30,31)/b10-6+,11-8+,12-7+,17-13-/t16-,18-,21+,25+,26+/m1/s1.
What are the key properties of 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione?
4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione has a molecular weight of 473.57 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6,7-dihydroxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 44563520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).