27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one

C31H38N4O4S — CID 143923223

About 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one

27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one (PubChem CID 143923223) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one.

Molecular Properties

• Compound Name: 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one
• PubChem CID: 143923223
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one
• SMILES: COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCN1
• InChI: InChI=1S/C31H38N4O4S/c1-34-16-8-4-7-15-32-24-17-23-18-25(39-2)12-14-26(23)30-29(21-9-5-3-6-10-21)27-13-11-22(19-28(27)35(30)20-24)31(36)33-40(34,37)38/h11-14,17-19,21,32H,3-10,15-16,20H2,1-2H3,(H,33,36)
• InChIKey: UJHQZWNPMOELLL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one?

The IUPAC name of 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one (CID 143923223) is 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one.

What is the SMILES notation for 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one?

The canonical SMILES for 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCN1.

What is the InChIKey of 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one?

The InChIKey is UJHQZWNPMOELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-34-16-8-4-7-15-32-24-17-23-18-25(39-2)12-14-26(23)30-29(21-9-5-3-6-10-21)27-13-11-22(19-28(27)35(30)20-24)31(36)33-40(34,37)38/h11-14,17-19,21,32H,3-10,15-16,20H2,1-2H3,(H,33,36).

What are the key properties of 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one?

27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one has a molecular weight of 562.74 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one is sourced from PubChem (CID 143923223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).