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

C23H39NO5S — CID 90677534

IUPAC(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4;1-5(2,3)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3;1H3,(H,2,3,4)/t18-,20-,21?,22+;/m1./s1
InChIKeyRICQFUGLIYSILD-NYMHOMTESA-N
MW441.63 g/mol
LogP3.75
Rot. Bonds6

About (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-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-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (PubChem CID 90677534) 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-methylheptyl)-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-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
PubChem CID90677534
Molecular FormulaC23H39NO5S
Molecular Weight441.63 g/mol
Exact Mass441.25
IUPAC Name(1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid
SMILESCCCCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C22H35NO2.CH4O3S/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4;1-5(2,3)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3;1H3,(H,2,3,4)/t18-,20-,21?,22+;/m1./s1
InChIKeyRICQFUGLIYSILD-NYMHOMTESA-N
XLogP3.75
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.63
LogP ≤ 53.75
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-methylheptyl)-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-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid (CID 90677534) is (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-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-methylheptyl)-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-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid is CCCCC(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-methylheptyl)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;methanesulfonic acid?
The InChIKey is RICQFUGLIYSILD-NYMHOMTESA-N. The full InChI is InChI=1S/C22H35NO2.CH4O3S/c1-5-6-10-21(2,25)11-9-18-20-14-16-7-8-17(24)15-19(16)22(18,3)12-13-23(20)4;1-5(2,3)4/h7-8,15,18,20,24-25H,5-6,9-14H2,1-4H3;1H3,(H,2,3,4)/t18-,20-,21?,22+;/m1./s1.
What are the key properties of (1S,9R,13S)-13-(3-hydroxy-3-methylheptyl)-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-methylheptyl)-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 3.75, 6 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-methylheptyl)-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 90677534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).