4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione

C29H45NO8S — CID 44543730

IUPAC4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CCC(SCCO)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H45NO8S/c1-18(23(32)10-7-8-21-15-25(33)30-26(34)16-21)14-19(2)29-20(3)28(36)24(37-4)11-6-5-9-22(39-13-12-31)17-27(35)38-29/h6,11,14,18,20-22,24,28-29,31,36H,5,7-10,12-13,15-17H2,1-4H3,(H,30,33,34)/b11-6+,19-14+/t18-,20-,22?,24-,28-,29-/m0/s1
InChIKeyQDOPTWYPKRMJPW-KTJGXADYSA-N
MW567.75 g/mol
LogP3.12
Rot. Bonds11

About 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione

4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione (PubChem CID 44543730) has the molecular formula C29H45NO8S and a molecular weight of 567.75 g/mol. Its IUPAC name is 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
PubChem CID44543730
Molecular FormulaC29H45NO8S
Molecular Weight567.75 g/mol
Exact Mass567.29
IUPAC Name4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CCC(SCCO)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H45NO8S/c1-18(23(32)10-7-8-21-15-25(33)30-26(34)16-21)14-19(2)29-20(3)28(36)24(37-4)11-6-5-9-22(39-13-12-31)17-27(35)38-29/h6,11,14,18,20-22,24,28-29,31,36H,5,7-10,12-13,15-17H2,1-4H3,(H,30,33,34)/b11-6+,19-14+/t18-,20-,22?,24-,28-,29-/m0/s1
InChIKeyQDOPTWYPKRMJPW-KTJGXADYSA-N
XLogP3.12
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.75
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The IUPAC name of 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione (CID 44543730) is 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione is CO[C@H]1/C=C/CCC(SCCO)CC(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O.
What is the InChIKey of 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
The InChIKey is QDOPTWYPKRMJPW-KTJGXADYSA-N. The full InChI is InChI=1S/C29H45NO8S/c1-18(23(32)10-7-8-21-15-25(33)30-26(34)16-21)14-19(2)29-20(3)28(36)24(37-4)11-6-5-9-22(39-13-12-31)17-27(35)38-29/h6,11,14,18,20-22,24,28-29,31,36H,5,7-10,12-13,15-17H2,1-4H3,(H,30,33,34)/b11-6+,19-14+/t18-,20-,22?,24-,28-,29-/m0/s1.
What are the key properties of 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione?
4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione has a molecular weight of 567.75 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,5S)-7-[(2R,3S,4S,5S,6E)-4-hydroxy-10-(2-hydroxyethylsulfanyl)-5-methoxy-3-methyl-12-oxo-1-oxacyclododec-6-en-2-yl]-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione is sourced from PubChem (CID 44543730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).