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

C23H39NO5S — CID 90677536

IUPAC(1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2CCC(C)(O)C(C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-20(2,3)22(5,25)10-9-17-19-13-15-7-8-16(24)14-18(15)21(17,4)11-12-23(19)6;1-5(2,3)4/h7-8,14,17,19,24-25H,9-13H2,1-6H3;1H3,(H,2,3,4)/t17-,19-,21+,22?;/m1./s1
InChIKeyXVQLRXGXSFKZDV-IBVVVPICSA-N
MW441.63 g/mol
LogP3.61
Rot. Bonds3

About (1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (PubChem CID 90677536) has the molecular formula C23H39NO5S and a molecular weight of 441.63 g/mol. Its IUPAC name is (1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
PubChem CID90677536
Molecular FormulaC23H39NO5S
Molecular Weight441.63 g/mol
Exact Mass441.25
IUPAC Name(1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2CCC(C)(O)C(C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-20(2,3)22(5,25)10-9-17-19-13-15-7-8-16(24)14-18(15)21(17,4)11-12-23(19)6;1-5(2,3)4/h7-8,14,17,19,24-25H,9-13H2,1-6H3;1H3,(H,2,3,4)/t17-,19-,21+,22?;/m1./s1
InChIKeyXVQLRXGXSFKZDV-IBVVVPICSA-N
XLogP3.61
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 53.61
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-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (CID 90677536) is (1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2CCC(C)(O)C(C)(C)C.CS(=O)(=O)O.
What is the InChIKey of (1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The InChIKey is XVQLRXGXSFKZDV-IBVVVPICSA-N. The full InChI is InChI=1S/C22H35NO2.CH4O3S/c1-20(2,3)22(5,25)10-9-17-19-13-15-7-8-16(24)14-18(15)21(17,4)11-12-23(19)6;1-5(2,3)4/h7-8,14,17,19,24-25H,9-13H2,1-6H3;1H3,(H,2,3,4)/t17-,19-,21+,22?;/m1./s1.
What are the key properties of (1S,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-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-3,4,4-trimethylpentyl)-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 441.63 g/mol, XLogP of 3.61, 3 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-3,4,4-trimethylpentyl)-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 90677536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).