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

C26H35NO7 — CID 162904989

IUPAC4-[(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
SMILESC/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H35NO7/c1-16(20(28)11-8-9-19-14-22(30)27-23(31)15-19)13-17(2)26-18(3)25(33)21(29)10-6-4-5-7-12-24(32)34-26/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+/m0/s1
InChIKeyLJTHAHHHNCRWHP-AHSJXQNBSA-N
MW473.57 g/mol
LogP2.31
Rot. Bonds6

About 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

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 (PubChem CID 162904989) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162904989
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name4-[(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
SMILESC/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C26H35NO7/c1-16(20(28)11-8-9-19-14-22(30)27-23(31)15-19)13-17(2)26-18(3)25(33)21(29)10-6-4-5-7-12-24(32)34-26/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+/m0/s1
InChIKeyLJTHAHHHNCRWHP-AHSJXQNBSA-N
XLogP2.31
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
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-[(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 with MolForge

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Related Compounds

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
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-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)-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
4-[(2E,5S,6E)-7-[(2R,3S,4R,6E)-4-hydroxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxoocta-2,6-dienyl]piperidine-2,6-dione
CID 44543736
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-[(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-[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,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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1)[C@H]1OC(=O)/C=C/CC/C=C/[C@H](O)[C@@H](O)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is LJTHAHHHNCRWHP-AHSJXQNBSA-N. The full InChI is InChI=1S/C26H35NO7/c1-16(20(28)11-8-9-19-14-22(30)27-23(31)15-19)13-17(2)26-18(3)25(33)21(29)10-6-4-5-7-12-24(32)34-26/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+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.57 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162904989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).