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

C22H35NO5 — CID 58275630

IUPACethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCCCC[C@H]1C2
InChIInChI=1S/C22H35NO5/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/h15-18,24H,3-14H2,1-2H3/t15-,16-,17-,18-,22+/m0/s1
InChIKeyXFUITISRKGVVOE-CXJSAQCFSA-N
MW393.52 g/mol
LogP2.86
Rot. Bonds2

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

ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 58275630) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
PubChem CID58275630
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCCCC[C@H]1C2
InChIInChI=1S/C22H35NO5/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/h15-18,24H,3-14H2,1-2H3/t15-,16-,17-,18-,22+/m0/s1
InChIKeyXFUITISRKGVVOE-CXJSAQCFSA-N
XLogP2.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 58275630) is ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](C)CCCCCCC[C@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
The InChIKey is XFUITISRKGVVOE-CXJSAQCFSA-N. The full InChI is InChI=1S/C22H35NO5/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/h15-18,24H,3-14H2,1-2H3/t15-,16-,17-,18-,22+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 393.52 g/mol, XLogP of 2.86, 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,14S,18S)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 58275630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).