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

C23H36N2O5 — CID 58275601

IUPACethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3CC(OC)CN3C(=O)[C@@H](NC)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C23H36N2O5/c1-4-30-22(28)23-13-16(23)10-8-6-5-7-9-11-18(24-2)21(27)25-15-17(29-3)12-19(25)20(26)14-23/h8,10,16-19,24H,4-7,9,11-15H2,1-3H3/b10-8-/t16-,17?,18-,19-,23+/m0/s1
InChIKeyWJWQXXMQGGUAGG-GVSXDFHESA-N
MW420.55 g/mol
LogP2.24
Rot. Bonds4

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

ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58275601) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58275601
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nameethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3CC(OC)CN3C(=O)[C@@H](NC)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C23H36N2O5/c1-4-30-22(28)23-13-16(23)10-8-6-5-7-9-11-18(24-2)21(27)25-15-17(29-3)12-19(25)20(26)14-23/h8,10,16-19,24H,4-7,9,11-15H2,1-3H3/b10-8-/t16-,17?,18-,19-,23+/m0/s1
InChIKeyWJWQXXMQGGUAGG-GVSXDFHESA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-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,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58275601) is ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3CC(OC)CN3C(=O)[C@@H](NC)CCCCC/C=C\[C@H]1C2.
What is the InChIKey of ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is WJWQXXMQGGUAGG-GVSXDFHESA-N. The full InChI is InChI=1S/C23H36N2O5/c1-4-30-22(28)23-13-16(23)10-8-6-5-7-9-11-18(24-2)21(27)25-15-17(29-3)12-19(25)20(26)14-23/h8,10,16-19,24H,4-7,9,11-15H2,1-3H3/b10-8-/t16-,17?,18-,19-,23+/m0/s1.
What are the key properties of ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6R,7Z,14S)-18-methoxy-14-(methylamino)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58275601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).