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

C22H31NO6 — CID 58364397

IUPAC(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(=O)O[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/C22H31NO6/c1-14-8-6-4-3-5-7-9-16-11-22(16,21(27)28)12-19(25)18-10-17(29-15(2)24)13-23(18)20(14)26/h7,9,14,16-18H,3-6,8,10-13H2,1-2H3,(H,27,28)/b9-7-/t14-,16+,17+,18-,22+/m0/s1
InChIKeyNMZUWHFHOKRYJY-ORGRZRKESA-N
MW405.49 g/mol
LogP2.73
Rot. Bonds2

About (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58364397) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58364397
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(=O)O[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/C22H31NO6/c1-14-8-6-4-3-5-7-9-16-11-22(16,21(27)28)12-19(25)18-10-17(29-15(2)24)13-23(18)20(14)26/h7,9,14,16-18H,3-6,8,10-13H2,1-2H3,(H,27,28)/b9-7-/t14-,16+,17+,18-,22+/m0/s1
InChIKeyNMZUWHFHOKRYJY-ORGRZRKESA-N
XLogP2.73
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-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-acetyloxy-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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58364397) is (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-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-acetyloxy-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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(=O)O[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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is NMZUWHFHOKRYJY-ORGRZRKESA-N. The full InChI is InChI=1S/C22H31NO6/c1-14-8-6-4-3-5-7-9-16-11-22(16,21(27)28)12-19(25)18-10-17(29-15(2)24)13-23(18)20(14)26/h7,9,14,16-18H,3-6,8,10-13H2,1-2H3,(H,27,28)/b9-7-/t14-,16+,17+,18-,22+/m0/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-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-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 405.49 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58364397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).