N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide

C42H48N4O10 — CID 11686423

About N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide

N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide (PubChem CID 11686423) has the molecular formula C42H48N4O10 and a molecular weight of 768.86 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
• PubChem CID: 11686423
• Molecular Formula: C42H48N4O10
• Molecular Weight: 768.86 g/mol
• Exact Mass: 768.34
• IUPAC Name: N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cc5cc(OC6CCOCC6)ccc5o4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H48N4O10/c1-20-38(50-4)25-17-28-35-34-26(39(51-5)21(2)41(53-7)37(34)48)16-27(45(35)3)29(18-43)46(28)30(33(25)36(47)40(20)52-6)19-44-42(49)32-15-22-14-24(8-9-31(22)56-32)55-23-10-12-54-13-11-23/h8-9,14-15,23,27-30,35,47-48H,10-13,16-17,19H2,1-7H3,(H,44,49)/t27-,28-,29-,30-,35-/m0/s1
• InChIKey: IUEQSUSMBJSIKE-WJSWYMBPSA-N
• XLogP: 5.25
• TPSA: 168.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.86
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide (CID 11686423) is N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide is COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)c4cc5cc(OC6CCOCC6)ccc5o4)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?

The InChIKey is IUEQSUSMBJSIKE-WJSWYMBPSA-N. The full InChI is InChI=1S/C42H48N4O10/c1-20-38(50-4)25-17-28-35-34-26(39(51-5)21(2)41(53-7)37(34)48)16-27(45(35)3)29(18-43)46(28)30(33(25)36(47)40(20)52-6)19-44-42(49)32-15-22-14-24(8-9-31(22)56-32)55-23-10-12-54-13-11-23/h8-9,14-15,23,27-30,35,47-48H,10-13,16-17,19H2,1-7H3,(H,44,49)/t27-,28-,29-,30-,35-/m0/s1.

What are the key properties of N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide?

N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide has a molecular weight of 768.86 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 11686423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).