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

C21H24N2O4 — CID 163194970

IUPACmethyl (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
SMILESC/C=C1/C[N@+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-,23+/m0/s1
InChIKeyHRARARDBRKOTJJ-QJMDUTGSSA-N
MW368.43 g/mol
LogP2.23
Rot. Bonds2

About 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

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 (PubChem CID 163194970) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163194970
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl (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
SMILESC/C=C1/C[N@+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-,23+/m0/s1
InChIKeyHRARARDBRKOTJJ-QJMDUTGSSA-N
XLogP2.23
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,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 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)-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,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 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 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
methyl (1S,2S,11S,12R,16Z)-2-ethyl-16-ethylidene-11-(hydroxymethyl)-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-3,5,7,9-tetraene-11-carboxylate
CID 163185041
(1S,9R,10S,12R,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 171361190
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 (1S,9S,10S,12S,13E,18R)-13-ethylidene-9-hydroxy-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,15-tetraene-18-carboxylate
CID 177403543
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 163186991
methyl (12S,13R)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 129316528
methyl 2-ethyl-3-methylindole-3-carboxylate
CID 2752617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C[N@+]2([O-])CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is HRARARDBRKOTJJ-QJMDUTGSSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-13-11-23(26)9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)27-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 368.43 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163194970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).