(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C26H29NO5S — CID 59868666

IUPAC(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3Cc4ccc(OC)c(C)c4[C@]2(CCN3S(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C26H29NO5S/c1-16-5-8-19(9-6-16)33(29,30)27-12-11-26-15-22(28)24(32-4)14-20(26)21(27)13-18-7-10-23(31-3)17(2)25(18)26/h5-10,14,20-21H,11-13,15H2,1-4H3/t20?,21?,26-/m1/s1
InChIKeyYTYIMUMEOPYBST-VGMBQNGWSA-N
MW467.59 g/mol
LogP3.69
Rot. Bonds4

About (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 59868666) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID59868666
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3Cc4ccc(OC)c(C)c4[C@]2(CCN3S(=O)(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C26H29NO5S/c1-16-5-8-19(9-6-16)33(29,30)27-12-11-26-15-22(28)24(32-4)14-20(26)21(27)13-18-7-10-23(31-3)17(2)25(18)26/h5-10,14,20-21H,11-13,15H2,1-4H3/t20?,21?,26-/m1/s1
InChIKeyYTYIMUMEOPYBST-VGMBQNGWSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 59868666) is (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2C3Cc4ccc(OC)c(C)c4[C@]2(CCN3S(=O)(=O)c2ccc(C)cc2)CC1=O.
What is the InChIKey of (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is YTYIMUMEOPYBST-VGMBQNGWSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-16-5-8-19(9-6-16)33(29,30)27-12-11-26-15-22(28)24(32-4)14-20(26)21(27)13-18-7-10-23(31-3)17(2)25(18)26/h5-10,14,20-21H,11-13,15H2,1-4H3/t20?,21?,26-/m1/s1.
What are the key properties of (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 467.59 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4,12-dimethoxy-3-methyl-17-(4-methylphenyl)sulfonyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 59868666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).