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

C21H25N2O4+ — CID 177403543

IUPACmethyl (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
SMILESC/C=C1/C[N+]2=CC[C@@]34c5ccccc5N[C@@]3(O)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H25N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,26)17(23)10-15(13)19(20,12-24)18(25)27-2/h3-7,9,15,17,22,24,26H,8,10-12H2,1-2H3/q+1/b13-3-/t15-,17-,19-,20-,21+/m0/s1
InChIKeyNSCCJYBYEZSONH-JMQZYHTRSA-N
MW369.44 g/mol
LogP1.03
Rot. Bonds2

About 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

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 (PubChem CID 177403543) has the molecular formula C21H25N2O4+ and a molecular weight of 369.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID177403543
Molecular FormulaC21H25N2O4+
Molecular Weight369.44 g/mol
Exact Mass369.18
IUPAC Namemethyl (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
SMILESC/C=C1/C[N+]2=CC[C@@]34c5ccccc5N[C@@]3(O)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC
InChIInChI=1S/C21H25N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,26)17(23)10-15(13)19(20,12-24)18(25)27-2/h3-7,9,15,17,22,24,26H,8,10-12H2,1-2H3/q+1/b13-3-/t15-,17-,19-,20-,21+/m0/s1
InChIKeyNSCCJYBYEZSONH-JMQZYHTRSA-N
XLogP1.03
TPSA81.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 (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 (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,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
(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 (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
methyl (9S,11R,14R,15S,16E)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.115,19.01,9.03,8.09,14.013,18]henicosa-3,5,7-triene-14-carboxylate
CID 134838547
methyl (1R,9S,11R,14E,15R,17S)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-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 46866082
methyl (1R,2R,15E,16R)-15-ethylidene-18-hydroxy-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 137325442
methyl 2-[(1S,9S,10R,14S,15S)-13-ethylidene-15-(hydroxymethyl)-18-oxo-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-trien-15-yl]acetate
CID 162870326

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1/C[N+]2=CC[C@@]34c5ccccc5N[C@@]3(O)[C@@H]2C[C@@H]1[C@@]4(CO)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is NSCCJYBYEZSONH-JMQZYHTRSA-N. The full InChI is InChI=1S/C21H25N2O4/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-21(20,26)17(23)10-15(13)19(20,12-24)18(25)27-2/h3-7,9,15,17,22,24,26H,8,10-12H2,1-2H3/q+1/b13-3-/t15-,17-,19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 369.44 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177403543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).