[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate

C19H23NO5 — CID 15214893

IUPAC[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate
SMILESC[C@@H](O)CC(=O)O[C@H]1C=C[C@@]23CCNCc4ccc(O)c(c42)O[C@H]3C1
InChIInChI=1S/C19H23NO5/c1-11(21)8-16(23)24-13-4-5-19-6-7-20-10-12-2-3-14(22)18(17(12)19)25-15(19)9-13/h2-5,11,13,15,20-22H,6-10H2,1H3/t11-,13+,15+,19+/m1/s1
InChIKeyTYKZEEVHXFAXJZ-UTKHUVCWSA-N
MW345.40 g/mol
LogP1.53
Rot. Bonds3

About [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate

[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate (PubChem CID 15214893) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate.

Molecular Properties

Compound Name[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate
PubChem CID15214893
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate
SMILESC[C@@H](O)CC(=O)O[C@H]1C=C[C@@]23CCNCc4ccc(O)c(c42)O[C@H]3C1
InChIInChI=1S/C19H23NO5/c1-11(21)8-16(23)24-13-4-5-19-6-7-20-10-12-2-3-14(22)18(17(12)19)25-15(19)9-13/h2-5,11,13,15,20-22H,6-10H2,1H3/t11-,13+,15+,19+/m1/s1
InChIKeyTYKZEEVHXFAXJZ-UTKHUVCWSA-N
XLogP1.53
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate?
The IUPAC name of [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate (CID 15214893) is [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate.
What is the SMILES notation for [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate?
The canonical SMILES for [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate is C[C@@H](O)CC(=O)O[C@H]1C=C[C@@]23CCNCc4ccc(O)c(c42)O[C@H]3C1.
What is the InChIKey of [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate?
The InChIKey is TYKZEEVHXFAXJZ-UTKHUVCWSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11(21)8-16(23)24-13-4-5-19-6-7-20-10-12-2-3-14(22)18(17(12)19)25-15(19)9-13/h2-5,11,13,15,20-22H,6-10H2,1H3/t11-,13+,15+,19+/m1/s1.
What are the key properties of [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate?
[(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate has a molecular weight of 345.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,14R)-9-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (3R)-3-hydroxybutanoate is sourced from PubChem (CID 15214893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).