(1S,10R,12S,13E,18S)-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-carboxylic acid

C21H27N2O4+ — CID 101352948

IUPAC(1S,10R,12S,13E,18S)-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-carboxylic acid
SMILESC/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5NC32C(O)C[C@@H]1[C@]4(CO)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-3-13-11-23(2)9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27/h3-7,15,17,22,24-25H,8-12H2,1-2H3/p+1/b13-3-/t15-,17?,19+,20-,21?,23?/m0/s1
InChIKeyAHPUGTDAOMLACC-IXAAWVDSSA-O
MW371.46 g/mol
LogP1.30
Rot. Bonds2

About (1S,10R,12S,13E,18S)-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-carboxylic acid

(1S,10R,12S,13E,18S)-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-carboxylic acid (PubChem CID 101352948) has the molecular formula C21H27N2O4+ and a molecular weight of 371.46 g/mol. Its IUPAC name is (1S,10R,12S,13E,18S)-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-carboxylic acid.

Molecular Properties

Compound Name(1S,10R,12S,13E,18S)-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-carboxylic acid
PubChem CID101352948
Molecular FormulaC21H27N2O4+
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(1S,10R,12S,13E,18S)-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-carboxylic acid
SMILESC/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5NC32C(O)C[C@@H]1[C@]4(CO)C(=O)O
InChIInChI=1S/C21H26N2O4/c1-3-13-11-23(2)9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27/h3-7,15,17,22,24-25H,8-12H2,1-2H3/p+1/b13-3-/t15-,17?,19+,20-,21?,23?/m0/s1
InChIKeyAHPUGTDAOMLACC-IXAAWVDSSA-O
XLogP1.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,10R,12S,13E,18S)-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-carboxylic acid with MolForge

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Related Compounds

Echitamine
CID 124841315
Methyl (1S,9R,10S,12S,15R)-13-ethenyl-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 137628598
methyl (1S,9R,10R,12S,13E,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 163191105
N(4)-Demethylechitamine
CID 70698176
13H-3,8a-Methano-1H-azepino[1',2':1,2]pyrrolo[2,3-b]indolium, 4-ethylidene-2,3,4,5,7,8-hexahydro-1-hydroxy-14-(hydroxymethyl)-14-(methoxycarbonyl)-6-methyl-, (1S,3S,4E,8aS,13aR,14R)-
CID 6473765
methyl (1S,9S,13E)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate chloride
CID 44592944
methyl (1S,9R,10S,12S,13E,18S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.0^{1,9.0^{2,7.0^{9,15]octadeca-2,4,6-triene-18-carboxylate
CID 431721
N-Demethylechitamine
CID 77916104
CID 91885202
CID 91885202
methyl (1S,10S,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 101589338
methyl (1R,10S,15E,17R,18R)-15-ethylidene-18-hydroxy-3-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.02,13.04,9.010,17]icosa-4,6,8-triene-17-carboxylate
CID 101603229
Deformylcorymine
CID 102120632

Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S,13E,18S)-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-carboxylic acid?
The IUPAC name of (1S,10R,12S,13E,18S)-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-carboxylic acid (CID 101352948) is (1S,10R,12S,13E,18S)-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-carboxylic acid.
What is the SMILES notation for (1S,10R,12S,13E,18S)-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-carboxylic acid?
The canonical SMILES for (1S,10R,12S,13E,18S)-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-carboxylic acid is C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5NC32C(O)C[C@@H]1[C@]4(CO)C(=O)O.
What is the InChIKey of (1S,10R,12S,13E,18S)-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-carboxylic acid?
The InChIKey is AHPUGTDAOMLACC-IXAAWVDSSA-O. The full InChI is InChI=1S/C21H26N2O4/c1-3-13-11-23(2)9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27/h3-7,15,17,22,24-25H,8-12H2,1-2H3/p+1/b13-3-/t15-,17?,19+,20-,21?,23?/m0/s1.
What are the key properties of (1S,10R,12S,13E,18S)-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-carboxylic acid?
(1S,10R,12S,13E,18S)-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-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 1.30, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S,13E,18S)-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-carboxylic acid is sourced from PubChem (CID 101352948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).