(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride

C18H22ClNO5 — CID 71511252

IUPAC(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride
SMILESCO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)[N@+](C)(C[C@H]2O)[C@@H]3C1)OCO5.[Cl-]
InChIInChI=1S/C18H22NO5.ClH/c1-19-8-16(20)18(4-3-10(22-2)5-15(18)19)12-7-14-13(23-9-24-14)6-11(12)17(19)21;/h3-4,6-7,10,15-17,20-21H,5,8-9H2,1-2H3;1H/q+1;/p-1/t10-,15+,16+,17-,18+,19+;/m0./s1
InChIKeyHREBYEGWZXGGQO-KWOURYKHSA-M
MW367.83 g/mol
LogP-2.17
Rot. Bonds1

About (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride

(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride (PubChem CID 71511252) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride.

Molecular Properties

Compound Name(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride
PubChem CID71511252
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride
SMILESCO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)[N@+](C)(C[C@H]2O)[C@@H]3C1)OCO5.[Cl-]
InChIInChI=1S/C18H22NO5.ClH/c1-19-8-16(20)18(4-3-10(22-2)5-15(18)19)12-7-14-13(23-9-24-14)6-11(12)17(19)21;/h3-4,6-7,10,15-17,20-21H,5,8-9H2,1-2H3;1H/q+1;/p-1/t10-,15+,16+,17-,18+,19+;/m0./s1
InChIKeyHREBYEGWZXGGQO-KWOURYKHSA-M
XLogP-2.17
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
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 (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride with MolForge

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Related Compounds

(1S,13S,15S,18R)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride
CID 71452578
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
(1R,13S,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 21148541
15-methoxy-18-methyl-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 588410
[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
(13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
CID 5320704
(1R,11R,13S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
CID 162894671
(1R,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
CID 95769000
(1S,11R,13R,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 15226551
(1S,11R,13R,16S,18S)-11,18-dimethoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene
CID 10926024
18-methoxy-11,15-dimethyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene
CID 162817592
6-hydroxy-5-[(1S,11S,13R,15S,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 98657409

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride?
The IUPAC name of (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride (CID 71511252) is (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride.
What is the SMILES notation for (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride?
The canonical SMILES for (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride is CO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)[N@+](C)(C[C@H]2O)[C@@H]3C1)OCO5.[Cl-].
What is the InChIKey of (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride?
The InChIKey is HREBYEGWZXGGQO-KWOURYKHSA-M. The full InChI is InChI=1S/C18H22NO5.ClH/c1-19-8-16(20)18(4-3-10(22-2)5-15(18)19)12-7-14-13(23-9-24-14)6-11(12)17(19)21;/h3-4,6-7,10,15-17,20-21H,5,8-9H2,1-2H3;1H/q+1;/p-1/t10-,15+,16+,17-,18+,19+;/m0./s1.
What are the key properties of (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride?
(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride has a molecular weight of 367.83 g/mol, XLogP of -2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride is sourced from PubChem (CID 71511252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).