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

C20H29NO5 — CID 58176570

IUPAC(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C20H29NO5/c1-13-7-5-3-2-4-6-8-14-10-20(14,19(25)26)11-17(23)16-9-15(22)12-21(16)18(13)24/h6,8,13-16,22H,2-5,7,9-12H2,1H3,(H,25,26)/b8-6-/t13-,14-,15+,16-,20+/m0/s1
InChIKeyGYIJOOLOEFYWFX-OQEIODGBSA-N
MW363.45 g/mol
LogP2.15
Rot. Bonds1

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

(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58176570) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID58176570
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESC[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C20H29NO5/c1-13-7-5-3-2-4-6-8-14-10-20(14,19(25)26)11-17(23)16-9-15(22)12-21(16)18(13)24/h6,8,13-16,22H,2-5,7,9-12H2,1H3,(H,25,26)/b8-6-/t13-,14-,15+,16-,20+/m0/s1
InChIKeyGYIJOOLOEFYWFX-OQEIODGBSA-N
XLogP2.15
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58176570) is (1S,4R,6R,7Z,14S,18R)-18-hydroxy-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,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is GYIJOOLOEFYWFX-OQEIODGBSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13-7-5-3-2-4-6-8-14-10-20(14,19(25)26)11-17(23)16-9-15(22)12-21(16)18(13)24/h6,8,13-16,22H,2-5,7,9-12H2,1H3,(H,25,26)/b8-6-/t13-,14-,15+,16-,20+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 363.45 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7Z,14S,18R)-18-hydroxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58176570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).