N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide

C43H45N3O7S — CID 130422762

About N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide

N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide (PubChem CID 130422762) has the molecular formula C43H45N3O7S and a molecular weight of 747.91 g/mol. Its IUPAC name is N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide
• PubChem CID: 130422762
• Molecular Formula: C43H45N3O7S
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.30
• IUPAC Name: N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cccs2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C43H45N3O7S/c1-45-15-13-26-20-34(48-3)37-23-30(26)32(45)18-25-9-11-29(12-10-25)52-36-22-28(31(24-35(36)49-4)44-43(47)39-8-7-17-54-39)19-33-40-27(14-16-46(33)2)21-38(50-5)41(51-6)42(40)53-37/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1
• InChIKey: MWHAPUIREOPGRD-LQJZCPKCSA-N
• XLogP: 8.48
• TPSA: 90.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide (CID 130422762) is N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide is COc1cc(NC(=O)c2cccs2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide?

The InChIKey is MWHAPUIREOPGRD-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H45N3O7S/c1-45-15-13-26-20-34(48-3)37-23-30(26)32(45)18-25-9-11-29(12-10-25)52-36-22-28(31(24-35(36)49-4)44-43(47)39-8-7-17-54-39)19-33-40-27(14-16-46(33)2)21-38(50-5)41(51-6)42(40)53-37/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1.

What are the key properties of N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide?

N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide has a molecular weight of 747.91 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]thiophene-2-carboxamide is sourced from PubChem (CID 130422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).