[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate

C22H27NO4 — CID 162870739

IUPAC[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate
SMILESC=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1C[C@]37OC(C)=O)N4C6
InChIInChI=1S/C22H27NO4/c1-10-4-20-8-14-17-19(3)5-12(25)6-21(17)18(23(14)9-19)15(20)16(26)13(10)7-22(20,21)27-11(2)24/h13-18,26H,1,4-9H2,2-3H3/t13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyOPSQHQOWJPAFNK-CJRLSBBJSA-N
MW369.46 g/mol
LogP1.69
Rot. Bonds1

About [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate

[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate (PubChem CID 162870739) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate
PubChem CID162870739
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate
SMILESC=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1C[C@]37OC(C)=O)N4C6
InChIInChI=1S/C22H27NO4/c1-10-4-20-8-14-17-19(3)5-12(25)6-21(17)18(23(14)9-19)15(20)16(26)13(10)7-22(20,21)27-11(2)24/h13-18,26H,1,4-9H2,2-3H3/t13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeyOPSQHQOWJPAFNK-CJRLSBBJSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate?
The IUPAC name of [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate (CID 162870739) is [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate.
What is the SMILES notation for [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate?
The canonical SMILES for [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate is C=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1C[C@]37OC(C)=O)N4C6.
What is the InChIKey of [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate?
The InChIKey is OPSQHQOWJPAFNK-CJRLSBBJSA-N. The full InChI is InChI=1S/C22H27NO4/c1-10-4-20-8-14-17-19(3)5-12(25)6-21(17)18(23(14)9-19)15(20)16(26)13(10)7-22(20,21)27-11(2)24/h13-18,26H,1,4-9H2,2-3H3/t13-,14-,15+,16-,17+,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate?
[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate has a molecular weight of 369.46 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate is sourced from PubChem (CID 162870739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).