16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile

C26H27N3O8 — CID 162989828

About 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile

16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile (PubChem CID 162989828) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

Molecular Properties

• Compound Name: 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• PubChem CID: 162989828
• Molecular Formula: C26H27N3O8
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.18
• IUPAC Name: 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C(CO)N1C(C#N)C3C(=O)c4c(O)c(C)c(OC)c(O)c4C(C1C2)N3C
• InChI: InChI=1S/C26H27N3O8/c1-9-20(31)11-6-12-18-16-17(21(32)10(2)26(37-5)24(16)35)22(33)19(28(18)3)13(7-27)29(12)14(8-30)15(11)23(34)25(9)36-4/h12-14,18-19,30,32,35H,6,8H2,1-5H3
• InChIKey: ZESCKBPJMPLWEU-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 160.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The IUPAC name of 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile (CID 162989828) is 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile.

What is the SMILES notation for 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The canonical SMILES for 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile is COC1=C(C)C(=O)C2=C(C1=O)C(CO)N1C(C#N)C3C(=O)c4c(O)c(C)c(OC)c(O)c4C(C1C2)N3C.

What is the InChIKey of 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

The InChIKey is ZESCKBPJMPLWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-9-20(31)11-6-12-18-16-17(21(32)10(2)26(37-5)24(16)35)22(33)19(28(18)3)13(7-27)29(12)14(8-30)15(11)23(34)25(9)36-4/h12-14,18-19,30,32,35H,6,8H2,1-5H3.

What are the key properties of 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile?

16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile has a molecular weight of 509.52 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-dihydroxy-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile is sourced from PubChem (CID 162989828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).