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

C23H26N2O5 — CID 6325138

IUPACmethyl (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
SMILESC/C=C1/C[N+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1C4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H26N2O5/c1-4-15-12-25(28)10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)29-3)13-30-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?,25?/m0/s1
InChIKeyNOAKEBKHIHDDFB-WZCRUZDUSA-N
MW410.47 g/mol
LogP2.80
Rot. Bonds3

About 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

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 (PubChem CID 6325138) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6325138
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl (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
SMILESC/C=C1/C[N+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1C4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H26N2O5/c1-4-15-12-25(28)10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)29-3)13-30-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?,25?/m0/s1
InChIKeyNOAKEBKHIHDDFB-WZCRUZDUSA-N
XLogP2.80
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 101451561
methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
CID 162946995
methyl (1R,9S,10S,12S,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 162963080
methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 125115529
methyl (1R,9S,11S,14E,15S,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162848155
methyl 12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
CID 162956392
methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 21140476
methyl 13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 162980957
[(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
methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate
CID 101323709

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C[N+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1C4(COC(C)=O)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is NOAKEBKHIHDDFB-WZCRUZDUSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-15-12-25(28)10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)29-3)13-30-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19-,22+,23?,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6325138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).