10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone

C28H32N2O8 — CID 163109349

About 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone

10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone (PubChem CID 163109349) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone.

Molecular Properties

• Compound Name: 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone
• PubChem CID: 163109349
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone
• SMILES: COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CO)N3C(CC(C)=O)C(C2)N1C
• InChI: InChI=1S/C28H32N2O8/c1-11(32)7-17-16-8-15-21(26(36)28(38-6)13(3)24(15)34)22(29(16)4)18-9-14-20(19(10-31)30(17)18)25(35)27(37-5)12(2)23(14)33/h16-19,22,31H,7-10H2,1-6H3
• InChIKey: HKLYVBDGNSNYPK-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 130.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone?

The IUPAC name of 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone (CID 163109349) is 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone.

What is the SMILES notation for 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone?

The canonical SMILES for 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone is COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CO)N3C(CC(C)=O)C(C2)N1C.

What is the InChIKey of 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone?

The InChIKey is HKLYVBDGNSNYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-11(32)7-17-16-8-15-21(26(36)28(38-6)13(3)24(15)34)22(29(16)4)18-9-14-20(19(10-31)30(17)18)25(35)27(37-5)12(2)23(14)33/h16-19,22,31H,7-10H2,1-6H3.

What are the key properties of 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone?

10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone has a molecular weight of 524.57 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraene-5,8,16,19-tetrone is sourced from PubChem (CID 163109349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).