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

C27H39NO8 — CID 177488340

IUPAC4-[(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
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC(/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11+/t16-,18-,20+,22-,26-,27?/m0/s1
InChIKeyDKAJJLPTJBSTIK-VHAMEGTISA-N
MW505.61 g/mol
LogP2.16
Rot. Bonds8

About 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

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 (PubChem CID 177488340) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID177488340
Molecular FormulaC27H39NO8
Molecular Weight505.61 g/mol
Exact Mass505.27
IUPAC Name4-[(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
SMILESCO[C@H]1/C=C/CC/C=C/C(=O)OC(/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11+/t16-,18-,20+,22-,26-,27?/m0/s1
InChIKeyDKAJJLPTJBSTIK-VHAMEGTISA-N
XLogP2.16
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.16
H-Bond Donors ≤ 53
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)-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 with MolForge

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

Launch Full Analysis

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)-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-[(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
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,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-[(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-[(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)-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
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-[(2R,5S)-5-[(2R,3Z,5R,6R,7S,8E,12E)-6-fluoro-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-2-hydroxy-4-oxohexyl]piperidine-2,6-dione;(5E,7S,8S,9R,10Z)-8-hydroxy-7-methoxy-9,11-dimethyl-1-oxacyclododeca-5,10-dien-2-one;(3E,7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-3,7,12-trien-2-one;(3E,7E,9S,10S,11R,12Z,14R)-10-hydroxy-9-methoxy-11,13-dimethyl-14-[(2S)-3-oxobutan-2-yl]-1-oxacyclotetradeca-3,7,12-trien-2-one
CID 162029078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1/C=C/CC/C=C/C(=O)OC(/C(C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is DKAJJLPTJBSTIK-VHAMEGTISA-N. The full InChI is InChI=1S/C27H39NO8/c1-16(21(30)15-20(29)12-19-13-23(31)28-24(32)14-19)11-17(2)27-18(3)26(34)22(35-4)9-7-5-6-8-10-25(33)36-27/h7-11,16,18-20,22,26-27,29,34H,5-6,12-15H2,1-4H3,(H,28,31,32)/b9-7+,10-8+,17-11+/t16-,18-,20+,22-,26-,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 505.61 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177488340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).