18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one

C28H32N6O5S — CID 59442456

About 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one

18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one (PubChem CID 59442456) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one.

Molecular Properties

• Compound Name: 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one
• PubChem CID: 59442456
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one
• SMILES: COc1ccc2cc1CN(C)C(CO)C(=O)N(C)CCCc1cn(S(=O)(=O)c3ccccc3)c3ncnc(c13)N2
• InChI: InChI=1S/C28H32N6O5S/c1-32-13-7-8-19-16-34(40(37,38)22-9-5-4-6-10-22)27-25(19)26(29-18-30-27)31-21-11-12-24(39-3)20(14-21)15-33(2)23(17-35)28(32)36/h4-6,9-12,14,16,18,23,35H,7-8,13,15,17H2,1-3H3,(H,29,30,31)
• InChIKey: KYEDUUSTHRAWBM-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one?

The IUPAC name of 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one (CID 59442456) is 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one.

What is the SMILES notation for 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one?

The canonical SMILES for 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one is COc1ccc2cc1CN(C)C(CO)C(=O)N(C)CCCc1cn(S(=O)(=O)c3ccccc3)c3ncnc(c13)N2.

What is the InChIKey of 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one?

The InChIKey is KYEDUUSTHRAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-32-13-7-8-19-16-34(40(37,38)22-9-5-4-6-10-22)27-25(19)26(29-18-30-27)31-21-11-12-24(39-3)20(14-21)15-33(2)23(17-35)28(32)36/h4-6,9-12,14,16,18,23,35H,7-8,13,15,17H2,1-3H3,(H,29,30,31).

What are the key properties of 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one?

18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one has a molecular weight of 564.67 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one is sourced from PubChem (CID 59442456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).