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

C24H41NO5S — CID 90677539

IUPAC(1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-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@@]2(C)CCC(C)(O)C(C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C23H37NO2.CH4O3S/c1-20(2,3)23(6,26)11-10-22(5)19-14-16-8-9-17(25)15-18(16)21(22,4)12-13-24(19)7;1-5(2,3)4/h8-9,15,19,25-26H,10-14H2,1-7H3;1H3,(H,2,3,4)/t19-,21-,22-,23?;/m1./s1
InChIKeyGFYRTTSVQGNDFU-ODRWLXPRSA-N
MW455.66 g/mol
LogP4.00
Rot. Bonds3

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

(1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (PubChem CID 90677539) has the molecular formula C24H41NO5S and a molecular weight of 455.66 g/mol. Its IUPAC name is (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid.

Molecular Properties

Compound Name(1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
PubChem CID90677539
Molecular FormulaC24H41NO5S
Molecular Weight455.66 g/mol
Exact Mass455.27
IUPAC Name(1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-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@@]2(C)CCC(C)(O)C(C)(C)C.CS(=O)(=O)O
InChIInChI=1S/C23H37NO2.CH4O3S/c1-20(2,3)23(6,26)11-10-22(5)19-14-16-8-9-17(25)15-18(16)21(22,4)12-13-24(19)7;1-5(2,3)4/h8-9,15,19,25-26H,10-14H2,1-7H3;1H3,(H,2,3,4)/t19-,21-,22-,23?;/m1./s1
InChIKeyGFYRTTSVQGNDFU-ODRWLXPRSA-N
XLogP4.00
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.66
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-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 (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The IUPAC name of (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (CID 90677539) is (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid.
What is the SMILES notation for (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The canonical SMILES for (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-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@@]2(C)CCC(C)(O)C(C)(C)C.CS(=O)(=O)O.
What is the InChIKey of (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The InChIKey is GFYRTTSVQGNDFU-ODRWLXPRSA-N. The full InChI is InChI=1S/C23H37NO2.CH4O3S/c1-20(2,3)23(6,26)11-10-22(5)19-14-16-8-9-17(25)15-18(16)21(22,4)12-13-24(19)7;1-5(2,3)4/h8-9,15,19,25-26H,10-14H2,1-7H3;1H3,(H,2,3,4)/t19-,21-,22-,23?;/m1./s1.
What are the key properties of (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
(1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid has a molecular weight of 455.66 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13S)-13-(3-hydroxy-3,4,4-trimethylpentyl)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is sourced from PubChem (CID 90677539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).