22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione

C62H70Cl2N8O9S2 — CID 91494137

About 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione

22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione (PubChem CID 91494137) has the molecular formula C62H70Cl2N8O9S2 and a molecular weight of 1206.33 g/mol. Its IUPAC name is 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione.

Molecular Properties

• Compound Name: 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione
• PubChem CID: 91494137
• Molecular Formula: C62H70Cl2N8O9S2
• Molecular Weight: 1206.33 g/mol
• Exact Mass: 1204.41
• IUPAC Name: 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione
• SMILES: CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCC(CN5CCCCN(C)S(=O)(=O)NC(=O)c6ccc7c(C8CCCCC8)c8n(c7c6)CC(=Cc6ccc(Cl)cc6-8)C5=O)CC4)c4n(c3c2)CC(=CC2C=C(Cl)C=CC42)C1=O
• InChI: InChI=1S/C62H70Cl2N8O9S2/c1-67-25-27-81-28-26-69(3)83(79,80)66-60(74)42-17-21-51-53(32-42)71-36-45(61(67)75)30-44-31-47(63)19-22-49(44)57(71)56(51)40-13-11-38(12-14-40)35-70-24-8-7-23-68(2)82(77,78)65-59(73)43-16-20-50-54(33-43)72-37-46(62(70)76)29-41-15-18-48(64)34-52(41)58(72)55(50)39-9-5-4-6-10-39/h15-22,29-34,38-40,44,49H,4-14,23-28,35-37H2,1-3H3,(H,65,73)(H,66,74)
• InChIKey: BUCQETHZEUPJPF-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 192.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.33
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione?

The IUPAC name of 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione (CID 91494137) is 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione.

What is the SMILES notation for 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione?

The canonical SMILES for 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione is CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCC(CN5CCCCN(C)S(=O)(=O)NC(=O)c6ccc7c(C8CCCCC8)c8n(c7c6)CC(=Cc6ccc(Cl)cc6-8)C5=O)CC4)c4n(c3c2)CC(=CC2C=C(Cl)C=CC42)C1=O.

What is the InChIKey of 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione?

The InChIKey is BUCQETHZEUPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70Cl2N8O9S2/c1-67-25-27-81-28-26-69(3)83(79,80)66-60(74)42-17-21-51-53(32-42)71-36-45(61(67)75)30-44-31-47(63)19-22-49(44)57(71)56(51)40-13-11-38(12-14-40)35-70-24-8-7-23-68(2)82(77,78)65-59(73)43-16-20-50-54(33-43)72-37-46(62(70)76)29-41-15-18-48(64)34-52(41)58(72)55(50)39-9-5-4-6-10-39/h15-22,29-34,38-40,44,49H,4-14,23-28,35-37H2,1-3H3,(H,65,73)(H,66,74).

What are the key properties of 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione?

22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione has a molecular weight of 1206.33 g/mol, XLogP of 9.59, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 22-chloro-28-[4-[(22-chloro-27-cyclohexyl-10-methyl-7,9,9,16-tetraoxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-15-yl)methyl]cyclohexyl]-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione is sourced from PubChem (CID 91494137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).