(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid

C21H22N2O5 — CID 163194991

IUPAC(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H]2C3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2[N@@+]4([O-])[C@@H](C)[C@@H]3C(=O)O
InChIInChI=1S/C21H22N2O5/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22-18)8-15(23(9,14)27)17(11)19(21)28-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11?,14-,15-,16-,17-,19+,21+,23+/m0/s1
InChIKeyDBNIYERRYXNCDY-OIVLKFHSSA-N
MW382.42 g/mol
LogP2.15
Rot. Bonds2

About (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid

(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid (PubChem CID 163194991) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid.

Molecular Properties

Compound Name(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid
PubChem CID163194991
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid
SMILESCC(=O)O[C@@H]1[C@H]2C3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2[N@@+]4([O-])[C@@H](C)[C@@H]3C(=O)O
InChIInChI=1S/C21H22N2O5/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22-18)8-15(23(9,14)27)17(11)19(21)28-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11?,14-,15-,16-,17-,19+,21+,23+/m0/s1
InChIKeyDBNIYERRYXNCDY-OIVLKFHSSA-N
XLogP2.15
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid with MolForge

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Related Compounds

[(1R,10S,13R,14S,16S)-13-formyl-14-methyl-8,15-dioxido-8,15-diazoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 138966938
[(1R,10S,12R,13S,14R,16S,17R,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 638250
[(1S,10R,12S,13S,14R,16R,18S)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 154828443
[14-methyl-13-[(E)-3-oxobut-1-enyl]-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 167996162
[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 131676012
[13-(hydroxymethyl)-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163160215
[(13E)-13-ethylidene-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
CID 5479057
[(1R,10S,12R,13E,14R,16S,17S,18R)-13-ethylidene-14-hydroxy-4-methoxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-18-yl] acetate
CID 163042620
methyl (1S,10S,12S,13E)-18-(acetyloxymethyl)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 6325138
methyl (1S,10S,12S,13E,15R,18R)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 163194970
methyl (1S,10S,12R,13E,18S)-13-ethylidene-18-(hydroxymethyl)-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 10547001
[(1R,11R,12E,17R,18R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-18-yl] acetate
CID 164683584

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid?
The IUPAC name of (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid (CID 163194991) is (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid.
What is the SMILES notation for (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid?
The canonical SMILES for (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid is CC(=O)O[C@@H]1[C@H]2C3C[C@H]4C5=Nc6ccccc6[C@]51C[C@@H]2[N@@+]4([O-])[C@@H](C)[C@@H]3C(=O)O.
What is the InChIKey of (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid?
The InChIKey is DBNIYERRYXNCDY-OIVLKFHSSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22-18)8-15(23(9,14)27)17(11)19(21)28-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11?,14-,15-,16-,17-,19+,21+,23+/m0/s1.
What are the key properties of (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid?
(1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R,14S,15S,16S,17S,18R)-18-acetyloxy-14-methyl-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraene-13-carboxylic acid is sourced from PubChem (CID 163194991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).