acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C20H29NO4 — CID 88616719

IUPACacetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC(=O)O.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@@+](C)([O-])CC3
InChIInChI=1S/C18H25NO2.C2H4O2/c1-19(20)10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(21-2)12-16(13)18;1-2(3)4/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H3,(H,3,4)/t15-,17+,18+,19+;/m1./s1
InChIKeyAETHJBYWFZYVMO-QNXWSWPKSA-N
MW347.45 g/mol
LogP3.49
Rot. Bonds1

About acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 88616719) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Nameacetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID88616719
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nameacetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC(=O)O.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@@+](C)([O-])CC3
InChIInChI=1S/C18H25NO2.C2H4O2/c1-19(20)10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(21-2)12-16(13)18;1-2(3)4/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H3,(H,3,4)/t15-,17+,18+,19+;/m1./s1
InChIKeyAETHJBYWFZYVMO-QNXWSWPKSA-N
XLogP3.49
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 88616719) is acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CC(=O)O.COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)[N@@+](C)([O-])CC3.
What is the InChIKey of acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is AETHJBYWFZYVMO-QNXWSWPKSA-N. The full InChI is InChI=1S/C18H25NO2.C2H4O2/c1-19(20)10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(21-2)12-16(13)18;1-2(3)4/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H3,(H,3,4)/t15-,17+,18+,19+;/m1./s1.
What are the key properties of acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 347.45 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,9S,10S,17S)-4-methoxy-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 88616719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).