(1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-12-carbonitrile

C34H41N5O6 — CID 10145670

About (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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 10145670) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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: 10145670
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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](CNCc4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C34H41N5O6/c1-17-31(42-4)20-13-23-28-27-21(32(43-5)18(2)34(45-7)30(27)41)12-22(38(28)3)24(14-35)39(23)25(26(20)29(40)33(17)44-6)16-36-15-19-10-8-9-11-37-19/h8-11,22-25,28,36,40-41H,12-13,15-16H2,1-7H3/t22-,23-,24-,25-,28-/m0/s1
• InChIKey: ZKKFFKPPUIGITD-VEBUABNOSA-N
• XLogP: 3.71
• TPSA: 132.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
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 (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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 10145670) is (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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](CNCc4ccccn4)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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 ZKKFFKPPUIGITD-VEBUABNOSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-17-31(42-4)20-13-23-28-27-21(32(43-5)18(2)34(45-7)30(27)41)12-22(38(28)3)24(14-35)39(23)25(26(20)29(40)33(17)44-6)16-36-15-19-10-8-9-11-37-19/h8-11,22-25,28,36,40-41H,12-13,15-16H2,1-7H3/t22-,23-,24-,25-,28-/m0/s1.

What are the key properties of (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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 615.73 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-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 10145670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).