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

C26H37NO8 — CID 177390751

IUPAC4-[(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
SMILESC/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)C1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32)/b8-6+,9-7+,16-10+/t15-,17-,19+,20-,25-,26?/m0/s1
InChIKeyBCGQJEGLKJUGLG-ICNFSRGCSA-N
MW491.58 g/mol
LogP1.51
Rot. Bonds7

About 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

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 (PubChem CID 177390751) has the molecular formula C26H37NO8 and a molecular weight of 491.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID177390751
Molecular FormulaC26H37NO8
Molecular Weight491.58 g/mol
Exact Mass491.25
IUPAC Name4-[(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
SMILESC/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)C1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32)/b8-6+,9-7+,16-10+/t15-,17-,19+,20-,25-,26?/m0/s1
InChIKeyBCGQJEGLKJUGLG-ICNFSRGCSA-N
XLogP1.51
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(E,5S)-7-[(2R,3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 134827945
4-[(E,2R,5S)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6E,10E)-3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-enyl]piperidine-2,6-dione
CID 134828037
4-[(2E,5S,6E)-7-[(2S,3S,4S,5S,6E,10E)-4,5-dihydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
CID 162904989
4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-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 163988829
4-[(E,5S)-7-[(2S,3R,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 162992701
2-amino-3-[[(7E)-12-[(E)-8-(2,6-dioxopiperidin-4-yl)-7-hydroxy-4-methyl-5-oxooct-2-en-2-yl]-10-hydroxy-9-methoxy-11-methyl-2-oxo-1-oxacyclododec-7-en-4-yl]sulfanyl]propanoic acid
CID 10304634
4-[(E,2R,4R,5S)-2,4-dihydroxy-5-methyl-7-[(2R,3S,4Z,6E,10E)-3-methyl-12-oxo-1-oxacyclododeca-4,6,10-trien-2-yl]oct-6-enyl]piperidine-2,6-dione
CID 71713395
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
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-[(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-[(E)-7-[(6E)-4-hydroxy-5-methoxy-3,10-dimethyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
CID 90429382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)C1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is BCGQJEGLKJUGLG-ICNFSRGCSA-N. The full InChI is InChI=1S/C26H37NO8/c1-15(21(30)14-19(28)11-18-12-22(31)27-23(32)13-18)10-16(2)26-17(3)25(34)20(29)8-6-4-5-7-9-24(33)35-26/h6-10,15,17-20,25-26,28-29,34H,4-5,11-14H2,1-3H3,(H,27,31,32)/b8-6+,9-7+,16-10+/t15-,17-,19+,20-,25-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177390751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).