ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C22H33NO5 — CID 58213373

IUPACethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C22H33NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-18,24H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,17-,18-,22+/m0/s1
InChIKeyOBJWQUXQXGAVIX-MMAIFRKGSA-N
MW391.51 g/mol
LogP2.63
Rot. Bonds2

About ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58213373) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58213373
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C22H33NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-18,24H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,17-,18-,22+/m0/s1
InChIKeyOBJWQUXQXGAVIX-MMAIFRKGSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58213373) is ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is OBJWQUXQXGAVIX-MMAIFRKGSA-N. The full InChI is InChI=1S/C22H33NO5/c1-3-28-21(27)22-12-16(22)10-8-6-4-5-7-9-15(2)20(26)23-14-17(24)11-18(23)19(25)13-22/h8,10,15-18,24H,3-7,9,11-14H2,1-2H3/b10-8-/t15-,16+,17-,18-,22+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58213373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).