[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate

C22H27NO5 — CID 163106408

IUPAC[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
SMILESC=C1C[C@@]23C[C@@]4(O)[C@@H]5[C@]6(C)CC(=O)C[C@@]57[C@@H]2[C@@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]3[C@H]7N4C6
InChIInChI=1S/C22H27NO5/c1-9-4-20-7-22(27)18-19(3)5-11(25)6-21(18)16(20)14(26)12(9)15(28-10(2)24)13(20)17(21)23(22)8-19/h12-18,26-27H,1,4-8H2,2-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyWHEBPXWXKIGYGW-DHOPKAKSSA-N
MW385.46 g/mol
LogP0.86
Rot. Bonds1

About [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate

[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate (PubChem CID 163106408) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
PubChem CID163106408
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate
SMILESC=C1C[C@@]23C[C@@]4(O)[C@@H]5[C@]6(C)CC(=O)C[C@@]57[C@@H]2[C@@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]3[C@H]7N4C6
InChIInChI=1S/C22H27NO5/c1-9-4-20-7-22(27)18-19(3)5-11(25)6-21(18)16(20)14(26)12(9)15(28-10(2)24)13(20)17(21)23(22)8-19/h12-18,26-27H,1,4-8H2,2-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyWHEBPXWXKIGYGW-DHOPKAKSSA-N
XLogP0.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate with MolForge

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Related Compounds

[(1R,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
(3,16-dihydroxy-5-methyl-12-methylidene-10-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-2-yl) acetate
CID 162986341
[(1S,3S,5R,11R,16S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.17,16.01,8.05,17.09,14.014,18]icosan-3-yl] acetate
CID 45105886
[(1R,3R,5R,8S,9S,10R,11S,14R,16S,17S,18S,19S)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 124524894
(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
CID 163058393
(13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl) benzoate
CID 14526621
[(1S,3S,8S,9R,10R,11R,14R,16S,17R,18S,19R)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 11947323
[(1S,3S,4S,5S,7S,9S,12R,13S,14R,15R,16S,17R)-3-acetyloxy-4,7-dihydroxy-9,11-dimethyl-16-[(E)-2-methylbut-2-enoyl]oxy-19-methylidene-11-azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadecan-15-yl] (E)-2-methylbut-2-enoate
CID 177421603
[(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
[(1R,3S,8R,9R,11S,14R,16R)-16-hydroxy-5,7-dimethyl-12-methylidene-10-oxo-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
CID 146031412
(10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylpropanoate
CID 14659439
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate?
The IUPAC name of [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate (CID 163106408) is [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate.
What is the SMILES notation for [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate?
The canonical SMILES for [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate is C=C1C[C@@]23C[C@@]4(O)[C@@H]5[C@]6(C)CC(=O)C[C@@]57[C@@H]2[C@@H](O)[C@@H]1[C@H](OC(C)=O)[C@@H]3[C@H]7N4C6.
What is the InChIKey of [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate?
The InChIKey is WHEBPXWXKIGYGW-DHOPKAKSSA-N. The full InChI is InChI=1S/C22H27NO5/c1-9-4-20-7-22(27)18-19(3)5-11(25)6-21(18)16(20)14(26)12(9)15(28-10(2)24)13(20)17(21)23(22)8-19/h12-18,26-27H,1,4-8H2,2-3H3/t12-,13-,14+,15+,16-,17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate?
[(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate has a molecular weight of 385.46 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,8R,9S,10R,11R,14R,16R,17R,18R,19R)-16,19-dihydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] acetate is sourced from PubChem (CID 163106408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).