(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid

C19H22N2O5 — CID 102192780

IUPAC(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid
SMILESC[C@H](O)[C@]1(O)C[N+]2([O-])CC[C@]34C(=C(C(=O)O)[C@H]1CC32)Nc1ccccc14
InChIInChI=1S/C19H22N2O5/c1-10(22)19(25)9-21(26)7-6-18-11-4-2-3-5-13(11)20-16(18)15(17(23)24)12(19)8-14(18)21/h2-5,10,12,14,20,22,25H,6-9H2,1H3,(H,23,24)/t10-,12+,14?,18+,19+,21?/m0/s1
InChIKeyJAPKERJUTMYYDE-PJPJTYTRSA-N
MW358.39 g/mol
LogP0.92
Rot. Bonds2

About (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid

(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid (PubChem CID 102192780) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid
PubChem CID102192780
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid
SMILESC[C@H](O)[C@]1(O)C[N+]2([O-])CC[C@]34C(=C(C(=O)O)[C@H]1CC32)Nc1ccccc14
InChIInChI=1S/C19H22N2O5/c1-10(22)19(25)9-21(26)7-6-18-11-4-2-3-5-13(11)20-16(18)15(17(23)24)12(19)8-14(18)21/h2-5,10,12,14,20,22,25H,6-9H2,1H3,(H,23,24)/t10-,12+,14?,18+,19+,21?/m0/s1
InChIKeyJAPKERJUTMYYDE-PJPJTYTRSA-N
XLogP0.92
TPSA112.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid with MolForge

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Related Compounds

(1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid
CID 11530935
(1R,11S,12S,17S)-12-[(1S)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid chloride
CID 11530934
methyl (1S,11S,17R,18S)-18-[(1S)-1-methoxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 71501403
methyl (1R,11S,12E,17S)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 167996038
4,4-dimethyl-1,2,3,3a,5,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylic acid
CID 154477706
methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 163023812
methyl (1S,11R,12S,17R)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10091297
methyl (1R,11S,12R,17S)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10249329
(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylic acid
CID 15939812
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858
(1R,11S,12R,14S,17S)-12-[(1R)-1-hydroxyethyl]-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylic acid chloride
CID 15939811
methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid?
The IUPAC name of (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid (CID 102192780) is (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid.
What is the SMILES notation for (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid?
The canonical SMILES for (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid is C[C@H](O)[C@]1(O)C[N+]2([O-])CC[C@]34C(=C(C(=O)O)[C@H]1CC32)Nc1ccccc14.
What is the InChIKey of (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid?
The InChIKey is JAPKERJUTMYYDE-PJPJTYTRSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-10(22)19(25)9-21(26)7-6-18-11-4-2-3-5-13(11)20-16(18)15(17(23)24)12(19)8-14(18)21/h2-5,10,12,14,20,22,25H,6-9H2,1H3,(H,23,24)/t10-,12+,14?,18+,19+,21?/m0/s1.
What are the key properties of (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid?
(1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 0.92, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,12R,17S)-12-hydroxy-12-[(1S)-1-hydroxyethyl]-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid is sourced from PubChem (CID 102192780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).