[(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

C23H30NO4+ — CID 146031412

IUPAC[(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
SMILESC=C1C[C@@]23C[C@@]4(O)C5C6(C)C[C@H](OC(C)=O)C[C@@]57C2C[C@@H]1C(=O)[C@H]3[C@H]7[N+]4(C)C6
InChIInChI=1S/C23H30NO4/c1-11-6-21-9-23(27)19-20(3)7-13(28-12(2)25)8-22(19)15(21)5-14(11)17(26)16(21)18(22)24(23,4)10-20/h13-16,18-19,27H,1,5-10H2,2-4H3/q+1/t13-,14-,15?,16-,18+,19?,20?,21+,22-,23+,24?/m0/s1
InChIKeyCJLHIDKWQLJWRW-UMOWFJMHSA-N
MW384.50 g/mol
LogP2.04
Rot. Bonds1

About [(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

[(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 (PubChem CID 146031412) has the molecular formula C23H30NO4+ and a molecular weight of 384.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146031412
Molecular FormulaC23H30NO4+
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name[(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
SMILESC=C1C[C@@]23C[C@@]4(O)C5C6(C)C[C@H](OC(C)=O)C[C@@]57C2C[C@@H]1C(=O)[C@H]3[C@H]7[N+]4(C)C6
InChIInChI=1S/C23H30NO4/c1-11-6-21-9-23(27)19-20(3)7-13(28-12(2)25)8-22(19)15(21)5-14(11)17(26)16(21)18(22)24(23,4)10-20/h13-16,18-19,27H,1,5-10H2,2-4H3/q+1/t13-,14-,15?,16-,18+,19?,20?,21+,22-,23+,24?/m0/s1
InChIKeyCJLHIDKWQLJWRW-UMOWFJMHSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
(5,7-dimethyl-12-methylidene-10,15,16-trioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl) acetate
CID 75072113
(1R,3S,5R,8S,9S,11S,14R,17R,18R)-3-hydroxy-5,7-dimethyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-10,16-dione
CID 163105168
[(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
[(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,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,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,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-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[(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
(1,1,2,2,6,6-hexamethylpiperidin-1-ium-4-yl) 2-methylprop-2-enoate
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[(1R,5R,8S,10S,11R,14S,17S,18S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-6-oxo-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-18-yl] acetate
CID 10811800

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@@]23C[C@@]4(O)C5C6(C)C[C@H](OC(C)=O)C[C@@]57C2C[C@@H]1C(=O)[C@H]3[C@H]7[N+]4(C)C6.
What is the InChIKey of [(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?
The InChIKey is CJLHIDKWQLJWRW-UMOWFJMHSA-N. The full InChI is InChI=1S/C23H30NO4/c1-11-6-21-9-23(27)19-20(3)7-13(28-12(2)25)8-22(19)15(21)5-14(11)17(26)16(21)18(22)24(23,4)10-20/h13-16,18-19,27H,1,5-10H2,2-4H3/q+1/t13-,14-,15?,16-,18+,19?,20?,21+,22-,23+,24?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.50 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146031412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).