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

C21H35NO5S — CID 90677530

IUPAC(1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C20H31NO2.CH4O3S/c1-5-19(2,23)9-8-16-18-12-14-6-7-15(22)13-17(14)20(16,3)10-11-21(18)4;1-5(2,3)4/h6-7,13,16,18,22-23H,5,8-12H2,1-4H3;1H3,(H,2,3,4)/t16-,18-,19?,20+;/m1./s1
InChIKeyQBUFINDIIKTHAM-CGMRGJQTSA-N
MW413.58 g/mol
LogP2.97
Rot. Bonds4

About (1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-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-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (PubChem CID 90677530) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is (1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-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-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
PubChem CID90677530
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Name(1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C20H31NO2.CH4O3S/c1-5-19(2,23)9-8-16-18-12-14-6-7-15(22)13-17(14)20(16,3)10-11-21(18)4;1-5(2,3)4/h6-7,13,16,18,22-23H,5,8-12H2,1-4H3;1H3,(H,2,3,4)/t16-,18-,19?,20+;/m1./s1
InChIKeyQBUFINDIIKTHAM-CGMRGJQTSA-N
XLogP2.97
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-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-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (CID 90677530) is (1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-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-methylpentyl)-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-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is CCC(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-methylpentyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The InChIKey is QBUFINDIIKTHAM-CGMRGJQTSA-N. The full InChI is InChI=1S/C20H31NO2.CH4O3S/c1-5-19(2,23)9-8-16-18-12-14-6-7-15(22)13-17(14)20(16,3)10-11-21(18)4;1-5(2,3)4/h6-7,13,16,18,22-23H,5,8-12H2,1-4H3;1H3,(H,2,3,4)/t16-,18-,19?,20+;/m1./s1.
What are the key properties of (1S,9R,13S)-13-(3-hydroxy-3-methylpentyl)-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-methylpentyl)-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 413.58 g/mol, XLogP of 2.97, 4 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-methylpentyl)-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 90677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).