(14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid

C78H98BBrN12O8S2 — CID 167608873

About (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid

(14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid (PubChem CID 167608873) has the molecular formula C78H98BBrN12O8S2 and a molecular weight of 1486.57 g/mol. Its IUPAC name is (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid.

Molecular Properties

• Compound Name: (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid
• PubChem CID: 167608873
• Molecular Formula: C78H98BBrN12O8S2
• Molecular Weight: 1486.57 g/mol
• Exact Mass: 1484.63
• IUPAC Name: (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid
• SMILES: CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(-c5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(Br)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.OB(O)c1ccccc1
• InChI: InChI=1S/C39H48N6O3S.C33H43BrN6O3S.C6H7BO2/c1-37(2,3)27-19-20-40-31(21-27)30-18-17-25-23-39(7,8)45(24-25)35-29(36(46)44-49(47,48)33-16-12-15-32(41-30)42-33)22-28(26-13-10-9-11-14-26)34(43-35)38(4,5)6;1-31(2,3)21-14-15-35-25(16-21)24-13-12-20-18-33(7,8)40(19-20)29-22(17-23(34)28(38-29)32(4,5)6)30(41)39-44(42,43)27-11-9-10-26(36-24)37-27;8-7(9)6-4-2-1-3-5-6/h9-16,19-22,25,30H,17-18,23-24H2,1-8H3,(H,41,42)(H,44,46);9-11,14-17,20,24H,12-13,18-19H2,1-8H3,(H,36,37)(H,39,41);1-5,8-9H/t25-,30?;20-,24?;/m00./s1
• InChIKey: KTJPQQTWKRRZFI-QDAJOSPJSA-N
• XLogP: 14.07
• TPSA: 274.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.57
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid?

The IUPAC name of (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid (CID 167608873) is (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid.

What is the SMILES notation for (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid?

The canonical SMILES for (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid is CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(-c5ccccc5)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.CC(C)(C)c1ccnc(C2CC[C@@H]3CN(c4nc(C(C)(C)C)c(Br)cc4C(=O)NS(=O)(=O)c4cccc(n4)N2)C(C)(C)C3)c1.OB(O)c1ccccc1.

What is the InChIKey of (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid?

The InChIKey is KTJPQQTWKRRZFI-QDAJOSPJSA-N. The full InChI is InChI=1S/C39H48N6O3S.C33H43BrN6O3S.C6H7BO2/c1-37(2,3)27-19-20-40-31(21-27)30-18-17-25-23-39(7,8)45(24-25)35-29(36(46)44-49(47,48)33-16-12-15-32(41-30)42-33)22-28(26-13-10-9-11-14-26)34(43-35)38(4,5)6;1-31(2,3)21-14-15-35-25(16-21)24-13-12-20-18-33(7,8)40(19-20)29-22(17-23(34)28(38-29)32(4,5)6)30(41)39-44(42,43)27-11-9-10-26(36-24)37-27;8-7(9)6-4-2-1-3-5-6/h9-16,19-22,25,30H,17-18,23-24H2,1-8H3,(H,41,42)(H,44,46);9-11,14-17,20,24H,12-13,18-19H2,1-8H3,(H,36,37)(H,39,41);1-5,8-9H/t25-,30?;20-,24?;/m00./s1.

What are the key properties of (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid?

(14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid has a molecular weight of 1486.57 g/mol, XLogP of 14.07, 4 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-7-bromo-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-(4-tert-butyl-2-pyridinyl)-12,12-dimethyl-2,2-dioxo-7-phenyl-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;phenylboronic acid is sourced from PubChem (CID 167608873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).