1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid

C24H39NO5S — CID 50909360

IUPAC1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid
SMILESCC(C)CCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C23H35NO2.CH4O3S/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5;1-5(2,3)4/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3;1H3,(H,2,3,4)/t21-,22+,23-;/m0./s1
InChIKeyGLJVRAXBUACXBP-SNXUGILLSA-N
MW453.65 g/mol
LogP4.21
Rot. Bonds6

About 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid

1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid (PubChem CID 50909360) has the molecular formula C24H39NO5S and a molecular weight of 453.65 g/mol. Its IUPAC name is 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid.

Molecular Properties

Compound Name1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid
PubChem CID50909360
Molecular FormulaC24H39NO5S
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Name1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid
SMILESCC(C)CCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O
InChIInChI=1S/C23H35NO2.CH4O3S/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5;1-5(2,3)4/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3;1H3,(H,2,3,4)/t21-,22+,23-;/m0./s1
InChIKeyGLJVRAXBUACXBP-SNXUGILLSA-N
XLogP4.21
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
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 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid?
The IUPAC name of 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid (CID 50909360) is 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid.
What is the SMILES notation for 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid?
The canonical SMILES for 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid is CC(C)CCC(=O)CC[C@@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O.
What is the InChIKey of 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid?
The InChIKey is GLJVRAXBUACXBP-SNXUGILLSA-N. The full InChI is InChI=1S/C23H35NO2.CH4O3S/c1-16(2)6-8-18(25)10-11-23(4)21-14-17-7-9-19(26)15-20(17)22(23,3)12-13-24(21)5;1-5(2,3)4/h7,9,15-16,21,26H,6,8,10-14H2,1-5H3;1H3,(H,2,3,4)/t21-,22+,23-;/m0./s1.
What are the key properties of 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid?
1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid has a molecular weight of 453.65 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S,13R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one;methanesulfonic acid is sourced from PubChem (CID 50909360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).