(1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile

C35H42N4O6 — CID 59035071

About (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile

(1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile (PubChem CID 59035071) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile
• PubChem CID: 59035071
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNCc4ccccc4)N3C(C#N)[C@H](C2)N1C
• InChI: InChI=1S/C35H42N4O6/c1-18-32(42-4)21-14-24-29-28-22(33(43-5)19(2)35(45-7)31(28)41)13-23(38(29)3)25(15-36)39(24)26(27(21)30(40)34(18)44-6)17-37-16-20-11-9-8-10-12-20/h8-12,23-26,29,37,40-41H,13-14,16-17H2,1-7H3/t23-,24-,25?,26-,29-/m0/s1
• InChIKey: YRYJIESHBGXMRX-HLLLCHPRSA-N
• XLogP: 4.31
• TPSA: 119.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile?

The IUPAC name of (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile (CID 59035071) is (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile.

What is the SMILES notation for (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile?

The canonical SMILES for (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile is COc1c(C)c(OC)c2c(c1O)[C@@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNCc4ccccc4)N3C(C#N)[C@H](C2)N1C.

What is the InChIKey of (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile?

The InChIKey is YRYJIESHBGXMRX-HLLLCHPRSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-18-32(42-4)21-14-24-29-28-22(33(43-5)19(2)35(45-7)31(28)41)13-23(38(29)3)25(15-36)39(24)26(27(21)30(40)34(18)44-6)17-37-16-20-11-9-8-10-12-20/h8-12,23-26,29,37,40-41H,13-14,16-17H2,1-7H3/t23-,24-,25?,26-,29-/m0/s1.

What are the key properties of (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile?

(1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile has a molecular weight of 614.74 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,10R,13S)-10-[(benzylamino)methyl]-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-hexaene-12-carbonitrile is sourced from PubChem (CID 59035071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).