ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate

C25H39NO4 — CID 58311279

IUPACethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC/C=C/CCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H39NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h6-7,17-19,21-22H,5,8-16H2,1-4H3/b7-6+/t17-,18+,19-,21-,22+/m0/s1
InChIKeyPMZLQVDSVLSIOL-KJNWDURUSA-N
MW417.59 g/mol
LogP4.54
Rot. Bonds2

About ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate

ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate (PubChem CID 58311279) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate.

Molecular Properties

Compound Nameethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate
PubChem CID58311279
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Nameethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC/C=C/CCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C25H39NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h6-7,17-19,21-22H,5,8-16H2,1-4H3/b7-6+/t17-,18+,19-,21-,22+/m0/s1
InChIKeyPMZLQVDSVLSIOL-KJNWDURUSA-N
XLogP4.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate?
The IUPAC name of ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate (CID 58311279) is ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate.
What is the SMILES notation for ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate?
The canonical SMILES for ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate is CCOC(=O)[C@@H]1CCCC/C=C/CCC[C@H](C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate?
The InChIKey is PMZLQVDSVLSIOL-KJNWDURUSA-N. The full InChI is InChI=1S/C25H39NO4/c1-5-30-24(29)18-14-12-10-8-6-7-9-11-13-17(2)23(28)26-16-19-21(25(19,3)4)22(26)20(27)15-18/h6-7,17-19,21-22H,5,8-16H2,1-4H3/b7-6+/t17-,18+,19-,21-,22+/m0/s1.
What are the key properties of ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate?
ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,7E,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icos-7-ene-13-carboxylate is sourced from PubChem (CID 58311279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).