[(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

C21H22N2O5 — CID 138966938

IUPAC[(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
SMILESCC(=O)OC1C2C3C[C@H]4C5=[N+]([O-])c6ccccc6[C@]51C[C@@H]2[N+]4([O-])[C@@H](C)[C@@H]3C=O
InChIInChI=1S/C21H22N2O5/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22(19)26)8-17(23(10,16)27)18(12)20(21)28-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12?,13-,16-,17-,18?,20?,21+,23?/m0/s1
InChIKeyJFTABPCETWVXLD-DUIFPFAGSA-N
MW382.42 g/mol
LogP1.77
Rot. Bonds2

About [(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

[(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 (PubChem CID 138966938) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138966938
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(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
SMILESCC(=O)OC1C2C3C[C@H]4C5=[N+]([O-])c6ccccc6[C@]51C[C@@H]2[N+]4([O-])[C@@H](C)[C@@H]3C=O
InChIInChI=1S/C21H22N2O5/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22(19)26)8-17(23(10,16)27)18(12)20(21)28-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12?,13-,16-,17-,18?,20?,21+,23?/m0/s1
InChIKeyJFTABPCETWVXLD-DUIFPFAGSA-N
XLogP1.77
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
(3-formyl-8-tricyclo[4.3.0.02,4]nonanyl) acetate
CID 14031022
[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 171041803
[(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 91820293
[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
CID 86289343
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
[(1R,3aR,5R,6S,7S,7aR)-7-formyl-3-hydroxy-1,6-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl] acetate
CID 130351843
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
CID 14344395

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C2C3C[C@H]4C5=[N+]([O-])c6ccccc6[C@]51C[C@@H]2[N+]4([O-])[C@@H](C)[C@@H]3C=O.
What is the InChIKey of [(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?
The InChIKey is JFTABPCETWVXLD-DUIFPFAGSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22(19)26)8-17(23(10,16)27)18(12)20(21)28-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12?,13-,16-,17-,18?,20?,21+,23?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.42 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).