[(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

C22H29NO3 — CID 163096241

IUPAC[(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
SMILESC=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@@H]2C[C@@H]1[C@@H](OC(C)=O)[C@@H]37)N4C6
InChIInChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,18+,19-,20-,21-,22+/m0/s1
InChIKeyDWUXLTHMRXTVCJ-MHBXDPFQSA-N
MW355.48 g/mol
LogP2.71
Rot. Bonds1

About [(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

[(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 (PubChem CID 163096241) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163096241
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[(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
SMILESC=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@@H]2C[C@@H]1[C@@H](OC(C)=O)[C@@H]37)N4C6
InChIInChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,18+,19-,20-,21-,22+/m0/s1
InChIKeyDWUXLTHMRXTVCJ-MHBXDPFQSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 162940343
[(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
(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
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
CID 118727758
[(1R,5R,9S,11S,16R,17R,18S)-11,16,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 2-methylpropanoate
CID 22210236
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-19-hydroxy-16-(4-methoxybenzoyl)oxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-methoxybenzoate
CID 118727752
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2,2-dimethylpropanoate
CID 101028051
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745
[(1R,2R,4S,7R,8S,9S,10S,11R,17S)-8-acetyloxy-11-methyl-5-methylidene-12-oxo-16-oxa-13-azahexacyclo[9.6.3.24,7.01,10.02,7.013,17]docosan-9-yl] acetate
CID 163049172
[(1S,2S,6S,7S,9S,11S)-9-hydroxy-1,2,6-trimethyl-8-methylidene-11-tricyclo[5.3.1.02,6]undecanyl] acetate
CID 11055014
(4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3(7)-en-2-yl) acetate
CID 162968976
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CCC[C@]57[C@@H]([C@@H]2C[C@@H]1[C@@H](OC(C)=O)[C@@H]37)N4C6.
What is the InChIKey of [(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?
The InChIKey is DWUXLTHMRXTVCJ-MHBXDPFQSA-N. The full InChI is InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,18+,19-,20-,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 355.48 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163096241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).