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

C26H37NO7 — CID 44543735

IUPAC4-[(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
SMILESC/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H37NO7/c1-16-11-17(2)26(34-25(33)10-8-6-4-5-7-9-21(16)29)18(3)22(30)15-20(28)12-19-13-23(31)27-24(32)14-19/h5,7-8,10-11,16,18-21,26,28-29H,4,6,9,12-15H2,1-3H3,(H,27,31,32)/b7-5+,10-8+,17-11-/t16-,18-,20+,21-,26+/m1/s1
InChIKeyWMXAKTGNPKDKIO-FWQQOSAQSA-N
MW475.58 g/mol
LogP2.54
Rot. Bonds6

About 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

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 (PubChem CID 44543735) has the molecular formula C26H37NO7 and a molecular weight of 475.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID44543735
Molecular FormulaC26H37NO7
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name4-[(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
SMILESC/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1
InChIInChI=1S/C26H37NO7/c1-16-11-17(2)26(34-25(33)10-8-6-4-5-7-9-21(16)29)18(3)22(30)15-20(28)12-19-13-23(31)27-24(32)14-19/h5,7-8,10-11,16,18-21,26,28-29H,4,6,9,12-15H2,1-3H3,(H,27,31,32)/b7-5+,10-8+,17-11-/t16-,18-,20+,21-,26+/m1/s1
InChIKeyWMXAKTGNPKDKIO-FWQQOSAQSA-N
XLogP2.54
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C1=C/[C@@H](C)[C@H](O)C/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1.
What is the InChIKey of 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?
The InChIKey is WMXAKTGNPKDKIO-FWQQOSAQSA-N. The full InChI is InChI=1S/C26H37NO7/c1-16-11-17(2)26(34-25(33)10-8-6-4-5-7-9-21(16)29)18(3)22(30)15-20(28)12-19-13-23(31)27-24(32)14-19/h5,7-8,10-11,16,18-21,26,28-29H,4,6,9,12-15H2,1-3H3,(H,27,31,32)/b7-5+,10-8+,17-11-/t16-,18-,20+,21-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.58 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).