ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate

C45H42F2N6O5S2 — CID 171079851

About ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate (PubChem CID 171079851) has the molecular formula C45H42F2N6O5S2 and a molecular weight of 849.00 g/mol. Its IUPAC name is ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate
• PubChem CID: 171079851
• Molecular Formula: C45H42F2N6O5S2
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.26
• IUPAC Name: ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(C2CCOCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3ccn2n3)c1
• InChI: InChI=1S/C45H42F2N6O5S2/c1-5-58-43(54)16-11-30-7-6-8-31(23-30)40-19-22-57-28-45(3,4)42-27-51(50-48-42)26-36-34-17-21-53(60(55,56)33-13-9-29(2)10-14-33)41(34)25-38(47)44(36)59-32-12-15-37(46)35(24-32)39-18-20-52(40)49-39/h6-18,20-21,23-25,27,40H,5,19,22,26,28H2,1-4H3/b16-11+
• InChIKey: RVFDNWJWBSTCJB-LFIBNONCSA-N
• XLogP: 8.98
• TPSA: 123.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate (CID 171079851) is ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(C2CCOCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccc(F)c(c3)-c3ccn2n3)c1.

What is the InChIKey of ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate?

The InChIKey is RVFDNWJWBSTCJB-LFIBNONCSA-N. The full InChI is InChI=1S/C45H42F2N6O5S2/c1-5-58-43(54)16-11-30-7-6-8-31(23-30)40-19-22-57-28-45(3,4)42-27-51(50-48-42)26-36-34-17-21-53(60(55,56)33-13-9-29(2)10-14-33)41(34)25-38(47)44(36)59-32-12-15-37(46)35(24-32)39-18-20-52(40)49-39/h6-18,20-21,23-25,27,40H,5,19,22,26,28H2,1-4H3/b16-11+.

What are the key properties of ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate has a molecular weight of 849.00 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[24,30-difluoro-11,11-dimethyl-21-(4-methylphenyl)sulfonyl-9-oxa-26-thia-5,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),3,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 171079851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).