4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione

C27H41NO7 — CID 90429019

IUPAC4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CCCCC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H41NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7,12,14,17,19-20,22,26-27,33H,5-6,8-11,13,15-16H2,1-4H3,(H,28,30,31)/b12-7+,18-14-/t17-,19-,22+,26+,27?/m1/s1
InChIKeyHOXXXRNPBFBAIG-KBWKTKFASA-N
MW491.63 g/mol
LogP3.41
Rot. Bonds7

About 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione

4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione (PubChem CID 90429019) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione.

Molecular Properties

Compound Name4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione
PubChem CID90429019
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione
SMILESCO[C@H]1/C=C/CCCCC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H41NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7,12,14,17,19-20,22,26-27,33H,5-6,8-11,13,15-16H2,1-4H3,(H,28,30,31)/b12-7+,18-14-/t17-,19-,22+,26+,27?/m1/s1
InChIKeyHOXXXRNPBFBAIG-KBWKTKFASA-N
XLogP3.41
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.41
H-Bond Donors ≤ 52
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-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The IUPAC name of 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione (CID 90429019) is 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione.
What is the SMILES notation for 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The canonical SMILES for 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione is CO[C@H]1/C=C/CCCCC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
The InChIKey is HOXXXRNPBFBAIG-KBWKTKFASA-N. The full InChI is InChI=1S/C27H41NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7,12,14,17,19-20,22,26-27,33H,5-6,8-11,13,15-16H2,1-4H3,(H,28,30,31)/b12-7+,18-14-/t17-,19-,22+,26+,27?/m1/s1.
What are the key properties of 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione?
4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione has a molecular weight of 491.63 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-2-yl]-4-oxohexyl]piperidine-2,6-dione is sourced from PubChem (CID 90429019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).