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

C21H31NO5 — CID 58176563

IUPAC(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCO[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1
InChIInChI=1S/C21H31NO5/c1-14-8-6-4-3-5-7-9-15-11-21(15,20(25)26)12-18(23)17-10-16(27-2)13-22(17)19(14)24/h7,9,14-17H,3-6,8,10-13H2,1-2H3,(H,25,26)/b9-7-/t14-,15+,16+,17-,21+/m0/s1
InChIKeyQHHQUSXYPAZNMT-BQVSLGDTSA-N
MW377.48 g/mol
LogP2.81
Rot. Bonds2

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

(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176563) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58176563
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCO[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1
InChIInChI=1S/C21H31NO5/c1-14-8-6-4-3-5-7-9-15-11-21(15,20(25)26)12-18(23)17-10-16(27-2)13-22(17)19(14)24/h7,9,14-17H,3-6,8,10-13H2,1-2H3,(H,25,26)/b9-7-/t14-,15+,16+,17-,21+/m0/s1
InChIKeyQHHQUSXYPAZNMT-BQVSLGDTSA-N
XLogP2.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176563) is (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CO[C@@H]1C[C@H]2C(=O)C[C@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](C)C(=O)N2C1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is QHHQUSXYPAZNMT-BQVSLGDTSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14-8-6-4-3-5-7-9-15-11-21(15,20(25)26)12-18(23)17-10-16(27-2)13-22(17)19(14)24/h7,9,14-17H,3-6,8,10-13H2,1-2H3,(H,25,26)/b9-7-/t14-,15+,16+,17-,21+/m0/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).