(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

C20H25N2O3+ — CID 11530935

IUPAC(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
SMILESC[C@H](O)[C@@H]1C[N+]2(C)CC[C@]34C(=C(C(=O)O)[C@H]1C[C@@H]32)Nc1ccccc14
InChIInChI=1S/C20H24N2O3/c1-11(23)13-10-22(2)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/p+1/t11-,12-,13-,16-,20+,22?/m0/s1
InChIKeyZGMJQMUGVPSZML-AMLRROLDSA-O
MW341.43 g/mol
LogP1.94
Rot. Bonds2

About (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

(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 (PubChem CID 11530935) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11530935
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(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
SMILESC[C@H](O)[C@@H]1C[N+]2(C)CC[C@]34C(=C(C(=O)O)[C@H]1C[C@@H]32)Nc1ccccc14
InChIInChI=1S/C20H24N2O3/c1-11(23)13-10-22(2)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/p+1/t11-,12-,13-,16-,20+,22?/m0/s1
InChIKeyZGMJQMUGVPSZML-AMLRROLDSA-O
XLogP1.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 chloride
CID 11530934
(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
(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
(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
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
(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-carbaldehyde
CID 11870850
(1R,11S,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-carbaldehyde chloride
CID 57369607
(12E)-12-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde chloride
CID 22046090
(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-carbaldehyde chloride
CID 6420084
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)[C@@H]1C[N+]2(C)CC[C@]34C(=C(C(=O)O)[C@H]1C[C@@H]32)Nc1ccccc14.
What is the InChIKey of (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?
The InChIKey is ZGMJQMUGVPSZML-AMLRROLDSA-O. The full InChI is InChI=1S/C20H24N2O3/c1-11(23)13-10-22(2)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/p+1/t11-,12-,13-,16-,20+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.43 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11530935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).