methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol

C18H23NO6S — CID 11773448

IUPACmethanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol
SMILESCOc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)=C2.CS(=O)(=O)[O-]
InChIInChI=1S/C17H20NO3.CH4O3S/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;1-5(2,3)4/h3-6,10,12,14,19H,7-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/t12-,14?,17-;/m0./s1
InChIKeyMGGRSRVEQIMISG-HVDONWHASA-M
MW381.45 g/mol
LogP0.64
Rot. Bonds1

About methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol

methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol (PubChem CID 11773448) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol.

Molecular Properties

Compound Namemethanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol
PubChem CID11773448
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Namemethanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol
SMILESCOc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)=C2.CS(=O)(=O)[O-]
InChIInChI=1S/C17H20NO3.CH4O3S/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;1-5(2,3)4/h3-6,10,12,14,19H,7-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/t12-,14?,17-;/m0./s1
InChIKeyMGGRSRVEQIMISG-HVDONWHASA-M
XLogP0.64
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol with MolForge

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Related Compounds

2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione
CID 23644637
(5S,12R)-9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146028083
(14R)-9-methoxy-4,4-dimethyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 163355605
(4R,14R)-4-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783277
2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]hexyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
CID 23645170
(1S,5S,14R)-5-amino-9-methoxy-11-oxatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 163916605
(1S,12S,14R)-9-methoxy-4,4-dioxo-11-oxa-4lambda6-thiatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 11088560
(12S,14S)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173120338
(12R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210877
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(1S,12S,14R)-9-methoxy-4-methyl-4-(tritritiomethyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol iodide
CID 11339520
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol?
The IUPAC name of methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol (CID 11773448) is methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol.
What is the SMILES notation for methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol?
The canonical SMILES for methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol is COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)=C2.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol?
The InChIKey is MGGRSRVEQIMISG-HVDONWHASA-M. The full InChI is InChI=1S/C17H20NO3.CH4O3S/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;1-5(2,3)4/h3-6,10,12,14,19H,7-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/t12-,14?,17-;/m0./s1.
What are the key properties of methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol?
methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol has a molecular weight of 381.45 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;(1S,14R)-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol is sourced from PubChem (CID 11773448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).