(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid

C23H28N3O6+ — CID 25058415

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid
SMILESC[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/C23H27N3O6/c1-26(22-19(29)17(27)18(28)20(32-22)23(30)31)10-9-25-16(12-26)15-7-3-2-5-13(15)11-14-6-4-8-24-21(14)25/h2-8,16-20,22,27-29H,9-12H2,1H3/p+1/t16?,17-,18-,19+,20-,22+,26?/m0/s1
InChIKeyNJWNTUGVCYWWIK-NAZZMSSBSA-O
MW442.49 g/mol
LogP-0.11
Rot. Bonds2

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid (PubChem CID 25058415) has the molecular formula C23H28N3O6+ and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid
PubChem CID25058415
Molecular FormulaC23H28N3O6+
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid
SMILESC[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3C2C1
InChIInChI=1S/C23H27N3O6/c1-26(22-19(29)17(27)18(28)20(32-22)23(30)31)10-9-25-16(12-26)15-7-3-2-5-13(15)11-14-6-4-8-24-21(14)25/h2-8,16-20,22,27-29H,9-12H2,1H3/p+1/t16?,17-,18-,19+,20-,22+,26?/m0/s1
InChIKeyNJWNTUGVCYWWIK-NAZZMSSBSA-O
XLogP-0.11
TPSA123.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid with MolForge

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Related Compounds

methanesulfonic acid;5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 11639107
2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 10467350
[2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-pyridinyl]methanol;(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 24744055
2-[2-[(7R)-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]ethyl]isoindole-1,3-dione
CID 22857563
3,3,4,4-tetradeuterio-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 45359026
3,4,5-trihydroxy-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butanoyloxy]oxane-2-carboxylic acid
CID 171115049
6,11-dihydro-5H-pyrido[2,3-c][2]benzazepine-6-carboxylic acid
CID 118891741
9,10,13-trimethyl-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,9-tetraene
CID 143181782
phenyl-[2-(2-piperidin-1-yl-3-pyridinyl)piperidin-1-yl]methanone
CID 102541555
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl)oxy]oxane-2-carboxylate
CID 71749199
benzyl 2-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541489

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid (CID 25058415) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid is C[N+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3C2C1.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid?
The InChIKey is NJWNTUGVCYWWIK-NAZZMSSBSA-O. The full InChI is InChI=1S/C23H27N3O6/c1-26(22-19(29)17(27)18(28)20(32-22)23(30)31)10-9-25-16(12-26)15-7-3-2-5-13(15)11-14-6-4-8-24-21(14)25/h2-8,16-20,22,27-29H,9-12H2,1H3/p+1/t16?,17-,18-,19+,20-,22+,26?/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of -0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-methyl-2,19-diaza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)oxane-2-carboxylic acid is sourced from PubChem (CID 25058415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).