ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate

C41H45F2N3O7S — CID 171076191

About ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate

ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate (PubChem CID 171076191) has the molecular formula C41H45F2N3O7S and a molecular weight of 761.89 g/mol. Its IUPAC name is ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate
• PubChem CID: 171076191
• Molecular Formula: C41H45F2N3O7S
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.29
• IUPAC Name: ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate
• SMILES: CCOC(=O)CCc1cccc(C2CCCC(C)(C)CS(=O)(=O)C(C(=O)OCC)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1
• InChI: InChI=1S/C41H45F2N3O7S/c1-5-51-38(47)15-12-26-9-7-10-27(21-26)36-11-8-18-41(3,4)25-54(49,50)37(40(48)52-6-2)23-30-29-16-19-44-35(29)24-33(43)39(30)53-28-13-14-32(42)31(22-28)34-17-20-46(36)45-34/h7,9-10,13-14,16-17,19-22,24,36-37,44H,5-6,8,11-12,15,18,23,25H2,1-4H3
• InChIKey: RXKQQCXTURZKKA-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 129.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate?

The IUPAC name of ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate (CID 171076191) is ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate.

What is the SMILES notation for ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate?

The canonical SMILES for ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate is CCOC(=O)CCc1cccc(C2CCCC(C)(C)CS(=O)(=O)C(C(=O)OCC)Cc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)-c3ccn2n3)c1.

What is the InChIKey of ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate?

The InChIKey is RXKQQCXTURZKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N3O7S/c1-5-51-38(47)15-12-26-9-7-10-27(21-26)36-11-8-18-41(3,4)25-54(49,50)37(40(48)52-6-2)23-30-29-16-19-44-35(29)24-33(43)39(30)53-28-13-14-32(42)31(22-28)34-17-20-46(36)45-34/h7,9-10,13-14,16-17,19-22,24,36-37,44H,5-6,8,11-12,15,18,23,25H2,1-4H3.

What are the key properties of ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate?

ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate has a molecular weight of 761.89 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-(3-ethoxy-3-oxopropyl)phenyl]-22,28-difluoro-10,10-dimethyl-12,12-dioxo-24-oxa-12λ6-thia-5,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),3,15,17,20,22,25(29),26-nonaene-13-carboxylate is sourced from PubChem (CID 171076191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).