methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate

C45H36F2N4O5S2 — CID 171079157

About methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate

methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate (PubChem CID 171079157) has the molecular formula C45H36F2N4O5S2 and a molecular weight of 814.94 g/mol. Its IUPAC name is methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate
• PubChem CID: 171079157
• Molecular Formula: C45H36F2N4O5S2
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.21
• IUPAC Name: methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(C2(C)CCCC#Cc3nc(cs3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1
• InChI: InChI=1S/C45H36F2N4O5S2/c1-28-11-15-33(16-12-28)58(53,54)51-21-19-34-35-23-31-27-57-41(49-31)10-5-4-6-20-45(2,30-9-7-8-29(22-30)13-18-42(52)55-3)40-26-48-44(50-40)36-24-32(14-17-37(36)46)56-43(35)38(47)25-39(34)51/h7-9,11-19,21-22,24-27H,4,6,20,23H2,1-3H3,(H,48,50)/b18-13+
• InChIKey: PYLSZHHOZCGPEI-QGOAFFKASA-N
• XLogP: 9.72
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate (CID 171079157) is methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(C2(C)CCCC#Cc3nc(cs3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Oc3ccc(F)c(c3)-c3ncc2[nH]3)c1.

What is the InChIKey of methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate?

The InChIKey is PYLSZHHOZCGPEI-QGOAFFKASA-N. The full InChI is InChI=1S/C45H36F2N4O5S2/c1-28-11-15-33(16-12-28)58(53,54)51-21-19-34-35-23-31-27-57-41(49-31)10-5-4-6-20-45(2,30-9-7-8-29(22-30)13-18-42(52)55-3)40-26-48-44(50-40)36-24-32(14-17-37(36)46)56-43(35)38(47)25-39(34)51/h7-9,11-19,21-22,24-27H,4,6,20,23H2,1-3H3,(H,48,50)/b18-13+.

What are the key properties of methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate?

methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate has a molecular weight of 814.94 g/mol, XLogP of 9.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[24,30-difluoro-6-methyl-21-(4-methylphenyl)sulfonyl-26-oxa-13-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),14,17,19,22,24,27(31),28-undecaen-10-yn-6-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 171079157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).