(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C58H79ClN14O8S2 — CID 157343903

About (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 157343903) has the molecular formula C58H79ClN14O8S2 and a molecular weight of 1199.95 g/mol. Its IUPAC name is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 157343903
• Molecular Formula: C58H79ClN14O8S2
• Molecular Weight: 1199.95 g/mol
• Exact Mass: 1198.53
• IUPAC Name: (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(C5CCCCC5)C4=O)nc3N1C2.O=C1NCCN1C1CCCCC1
• InChI: InChI=1S/C29H39N7O4S.C20H24ClN5O3S.C9H16N2O/c1-29(2)18-20-8-7-15-30-23-11-6-12-25(31-23)41(39,40)33-27(37)22-13-14-24(32-26(22)36(29)19-20)35-17-16-34(28(35)38)21-9-4-3-5-10-21;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;12-9-10-6-7-11(9)8-4-2-1-3-5-8/h6,11-14,20-21H,3-5,7-10,15-19H2,1-2H3,(H,30,31)(H,33,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,1-7H2,(H,10,12)/t20-;13-;/m00./s1
• InChIKey: BGSLKJACNSGQRE-STSLMOMBSA-N
• XLogP: 8.38
• TPSA: 264.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.95
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 157343903) is (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(N4CCN(C5CCCCC5)C4=O)nc3N1C2.O=C1NCCN1C1CCCCC1.

What is the InChIKey of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is BGSLKJACNSGQRE-STSLMOMBSA-N. The full InChI is InChI=1S/C29H39N7O4S.C20H24ClN5O3S.C9H16N2O/c1-29(2)18-20-8-7-15-30-23-11-6-12-25(31-23)41(39,40)33-27(37)22-13-14-24(32-26(22)36(29)19-20)35-17-16-34(28(35)38)21-9-4-3-5-10-21;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;12-9-10-6-7-11(9)8-4-2-1-3-5-8/h6,11-14,20-21H,3-5,7-10,15-19H2,1-2H3,(H,30,31)(H,33,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,1-7H2,(H,10,12)/t20-;13-;/m00./s1.

What are the key properties of (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1199.95 g/mol, XLogP of 8.38, 3 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;1-cyclohexylimidazolidin-2-one;(14S)-8-(3-cyclohexyl-2-oxoimidazolidin-1-yl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 157343903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).