[(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone

C43H43N3O7S — CID 130422770

About [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone

[(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone (PubChem CID 130422770) has the molecular formula C43H43N3O7S and a molecular weight of 745.90 g/mol. Its IUPAC name is [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone
• PubChem CID: 130422770
• Molecular Formula: C43H43N3O7S
• Molecular Weight: 745.90 g/mol
• Exact Mass: 745.28
• IUPAC Name: [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)CC[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1cccs1
• InChI: InChI=1S/C43H43N3O7S/c1-44-16-14-26-20-34(48-2)37-23-30(26)31(44)13-10-25-8-11-29(12-9-25)52-36-22-28-19-33-40-27(21-38(50-4)41(51-5)42(40)53-37)15-17-45(33)46(32(28)24-35(36)49-3)43(47)39-7-6-18-54-39/h6-9,11-12,18,20-24,31,33H,10,13-17,19H2,1-5H3/t31-,33-/m0/s1
• InChIKey: VXYUHDTVGKCRNC-WEZIJMHWSA-N
• XLogP: 8.56
• TPSA: 82.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.90
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone (CID 130422770) is [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone is COc1cc2c3cc1Oc1ccc(cc1)CC[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1cccs1.

What is the InChIKey of [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone?

The InChIKey is VXYUHDTVGKCRNC-WEZIJMHWSA-N. The full InChI is InChI=1S/C43H43N3O7S/c1-44-16-14-26-20-34(48-2)37-23-30(26)31(44)13-10-25-8-11-29(12-9-25)52-36-22-28-19-33-40-27(21-38(50-4)41(51-5)42(40)53-37)15-17-45(33)46(32(28)24-35(36)49-3)43(47)39-7-6-18-54-39/h6-9,11-12,18,20-24,31,33H,10,13-17,19H2,1-5H3/t31-,33-/m0/s1.

What are the key properties of [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone?

[(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone has a molecular weight of 745.90 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 130422770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).