(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid

C22H37NO5S — CID 90677532

IUPAC(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C21H33NO2.CH4O3S/c1-5-9-20(2,24)10-8-17-19-13-15-6-7-16(23)14-18(15)21(17,3)11-12-22(19)4;1-5(2,3)4/h6-7,14,17,19,23-24H,5,8-13H2,1-4H3;1H3,(H,2,3,4)/t17-,19-,20?,21+;/m1./s1
InChIKeyWNSLKFQISPJMLX-VAACYLNSSA-N
MW427.61 g/mol
LogP3.36
Rot. Bonds5

About (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid

(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (PubChem CID 90677532) has the molecular formula C22H37NO5S and a molecular weight of 427.61 g/mol. Its IUPAC name is (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid.

Molecular Properties

Compound Name(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
PubChem CID90677532
Molecular FormulaC22H37NO5S
Molecular Weight427.61 g/mol
Exact Mass427.24
IUPAC Name(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C21H33NO2.CH4O3S/c1-5-9-20(2,24)10-8-17-19-13-15-6-7-16(23)14-18(15)21(17,3)11-12-22(19)4;1-5(2,3)4/h6-7,14,17,19,23-24H,5,8-13H2,1-4H3;1H3,(H,2,3,4)/t17-,19-,20?,21+;/m1./s1
InChIKeyWNSLKFQISPJMLX-VAACYLNSSA-N
XLogP3.36
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The IUPAC name of (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (CID 90677532) is (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid.
What is the SMILES notation for (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The canonical SMILES for (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is CCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O.
What is the InChIKey of (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The InChIKey is WNSLKFQISPJMLX-VAACYLNSSA-N. The full InChI is InChI=1S/C21H33NO2.CH4O3S/c1-5-9-20(2,24)10-8-17-19-13-15-6-7-16(23)14-18(15)21(17,3)11-12-22(19)4;1-5(2,3)4/h6-7,14,17,19,23-24H,5,8-13H2,1-4H3;1H3,(H,2,3,4)/t17-,19-,20?,21+;/m1./s1.
What are the key properties of (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
(1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid has a molecular weight of 427.61 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-13-(3-hydroxy-3-methylhexyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is sourced from PubChem (CID 90677532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).