1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone

C17H29NO4 — CID 71236053

IUPAC1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
SMILESC[C@@H]1/C=C(\COCCCN(C/C=C/[C@@H]([C@H]1O)OC)C(=O)C)/C
InChIInChI=1S/C17H29NO4/c1-13-11-14(2)17(20)16(21-4)7-5-8-18(15(3)19)9-6-10-22-12-13/h5,7,11,14,16-17,20H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,16+,17+/m1/s1
InChIKeyGLIXJEHKCRIKDB-LJKLGTANSA-N
MW311.40 g/mol
LogP0.60
Rot. Bonds1

About 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone

1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone (PubChem CID 71236053) has the molecular formula C17H29NO4 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone.

Molecular Properties

Compound Name1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
PubChem CID71236053
Molecular FormulaC17H29NO4
Molecular Weight311.40 g/mol
Exact Mass311.21
IUPAC Name1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
SMILESC[C@@H]1/C=C(\COCCCN(C/C=C/[C@@H]([C@H]1O)OC)C(=O)C)/C
InChIInChI=1S/C17H29NO4/c1-13-11-14(2)17(20)16(21-4)7-5-8-18(15(3)19)9-6-10-22-12-13/h5,7,11,14,16-17,20H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,16+,17+/m1/s1
InChIKeyGLIXJEHKCRIKDB-LJKLGTANSA-N
XLogP0.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity405

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The IUPAC name of 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone (CID 71236053) is 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone.
What is the SMILES notation for 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The canonical SMILES for 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone is C[C@@H]1/C=C(\COCCCN(C/C=C/[C@@H]([C@H]1O)OC)C(=O)C)/C.
What is the InChIKey of 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The InChIKey is GLIXJEHKCRIKDB-LJKLGTANSA-N. The full InChI is InChI=1S/C17H29NO4/c1-13-11-14(2)17(20)16(21-4)7-5-8-18(15(3)19)9-6-10-22-12-13/h5,7,11,14,16-17,20H,6,8-10,12H2,1-4H3/b7-5+,13-11-/t14-,16+,17+/m1/s1.
What are the key properties of 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone has a molecular weight of 311.40 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone is sourced from PubChem (CID 71236053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).