N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide

C39H42N4O8 — CID 59035068

About N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide

N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide (PubChem CID 59035068) has the molecular formula C39H42N4O8 and a molecular weight of 694.79 g/mol. Its IUPAC name is N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide
• PubChem CID: 59035068
• Molecular Formula: C39H42N4O8
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.30
• IUPAC Name: N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-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)c4c(O)ccc5ccccc45)N3C(C#N)[C@H](C2)N1C
• InChI: InChI=1S/C39H42N4O8/c1-18-35(48-4)22-15-25-32-31-23(36(49-5)19(2)38(51-7)34(31)46)14-24(42(32)3)26(16-40)43(25)27(29(22)33(45)37(18)50-6)17-41-39(47)30-21-11-9-8-10-20(21)12-13-28(30)44/h8-13,24-27,32,44-46H,14-15,17H2,1-7H3,(H,41,47)/t24-,25-,26?,27-,32-/m0/s1
• InChIKey: WZCHARGGRUHXBW-UPQXSRPUSA-N
• XLogP: 4.81
• TPSA: 156.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,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]-2-hydroxynaphthalene-1-carboxamide?

The IUPAC name of N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide (CID 59035068) is N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide.

What is the SMILES notation for N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide?

The canonical SMILES for N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-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)c4c(O)ccc5ccccc45)N3C(C#N)[C@H](C2)N1C.

What is the InChIKey of N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide?

The InChIKey is WZCHARGGRUHXBW-UPQXSRPUSA-N. The full InChI is InChI=1S/C39H42N4O8/c1-18-35(48-4)22-15-25-32-31-23(36(49-5)19(2)38(51-7)34(31)46)14-24(42(32)3)26(16-40)43(25)27(29(22)33(45)37(18)50-6)17-41-39(47)30-21-11-9-8-10-20(21)12-13-28(30)44/h8-13,24-27,32,44-46H,14-15,17H2,1-7H3,(H,41,47)/t24-,25-,26?,27-,32-/m0/s1.

What are the key properties of N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide?

N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide has a molecular weight of 694.79 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,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]-2-hydroxynaphthalene-1-carboxamide is sourced from PubChem (CID 59035068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).