methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate

C22H29N2O5+ — CID 139049218

IUPACmethyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3N4c5ccccc5C(=O)[C@]4(O)CC[N@@+]3(C)C[C@@H]2CC[C@H]1O
InChIInChI=1S/C22H29N2O5/c1-24-10-9-22(28)20(26)14-5-3-4-6-16(14)23(22)18(24)11-15-13(12-24)7-8-17(25)19(15)21(27)29-2/h3-6,13,15,17-19,25,28H,7-12H2,1-2H3/q+1/t13-,15-,17+,18-,19+,22+,24-/m0/s1
InChIKeySQHHVIYUFGKBDY-FXDXNSELSA-N
MW401.48 g/mol
LogP1.13
Rot. Bonds1

About methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate

methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate (PubChem CID 139049218) has the molecular formula C22H29N2O5+ and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate
PubChem CID139049218
Molecular FormulaC22H29N2O5+
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Namemethyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C[C@H]3N4c5ccccc5C(=O)[C@]4(O)CC[N@@+]3(C)C[C@@H]2CC[C@H]1O
InChIInChI=1S/C22H29N2O5/c1-24-10-9-22(28)20(26)14-5-3-4-6-16(14)23(22)18(24)11-15-13(12-24)7-8-17(25)19(15)21(27)29-2/h3-6,13,15,17-19,25,28H,7-12H2,1-2H3/q+1/t13-,15-,17+,18-,19+,22+,24-/m0/s1
InChIKeySQHHVIYUFGKBDY-FXDXNSELSA-N
XLogP1.13
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate?
The IUPAC name of methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate (CID 139049218) is methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate.
What is the SMILES notation for methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate?
The canonical SMILES for methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate is COC(=O)[C@@H]1[C@H]2C[C@H]3N4c5ccccc5C(=O)[C@]4(O)CC[N@@+]3(C)C[C@@H]2CC[C@H]1O.
What is the InChIKey of methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate?
The InChIKey is SQHHVIYUFGKBDY-FXDXNSELSA-N. The full InChI is InChI=1S/C22H29N2O5/c1-24-10-9-22(28)20(26)14-5-3-4-6-16(14)23(22)18(24)11-15-13(12-24)7-8-17(25)19(15)21(27)29-2/h3-6,13,15,17-19,25,28H,7-12H2,1-2H3/q+1/t13-,15-,17+,18-,19+,22+,24-/m0/s1.
What are the key properties of methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate?
methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,13S,15R,18R,19R,20S)-10,18-dihydroxy-13-methyl-9-oxo-2-aza-13-azoniapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-3,5,7-triene-19-carboxylate is sourced from PubChem (CID 139049218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).