28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

C32H43N5O4S — CID 74434780

About 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one

28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (PubChem CID 74434780) has the molecular formula C32H43N5O4S and a molecular weight of 593.79 g/mol. Its IUPAC name is 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

Molecular Properties

• Compound Name: 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
• PubChem CID: 74434780
• Molecular Formula: C32H43N5O4S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.30
• IUPAC Name: 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
• SMILES: CCN1CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1
• InChI: InChI=1S/C32H43N5O4S/c1-4-36-18-16-34(2)25-21-37-28-20-24(32(38)33-42(39,40)35(3)17-19-36)14-15-26(28)30(23-10-6-5-7-11-23)31(37)27-12-8-9-13-29(27)41-22-25/h8-9,12-15,20,23,25H,4-7,10-11,16-19,21-22H2,1-3H3,(H,33,38)
• InChIKey: HMPCBWGQUADRPM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The IUPAC name of 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one (CID 74434780) is 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one.

What is the SMILES notation for 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The canonical SMILES for 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is CCN1CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS(=O)(=O)N(C)CC1.

What is the InChIKey of 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

The InChIKey is HMPCBWGQUADRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O4S/c1-4-36-18-16-34(2)25-21-37-28-20-24(32(38)33-42(39,40)35(3)17-19-36)14-15-26(28)30(23-10-6-5-7-11-23)31(37)27-12-8-9-13-29(27)41-22-25/h8-9,12-15,20,23,25H,4-7,10-11,16-19,21-22H2,1-3H3,(H,33,38).

What are the key properties of 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one?

28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one has a molecular weight of 593.79 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one is sourced from PubChem (CID 74434780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).