(10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione

C27H32N2O8 — CID 59878411

About (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione

(10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione (PubChem CID 59878411) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione.

Molecular Properties

• Compound Name: (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione
• PubChem CID: 59878411
• Molecular Formula: C27H32N2O8
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione
• SMILES: COc1c(C)cc2c(c1O)C1C3C(=O)c4c(OC)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)C(C2)N1C
• InChI: InChI=1S/C27H32N2O8/c1-11-8-13-9-14-27(33)29-15(10-30)17-18(24(35-5)12(2)25(36-6)26(17)37-7)21(31)20(29)19(28(14)3)16(13)22(32)23(11)34-4/h8,14-15,19-20,30,32H,9-10H2,1-7H3/t14?,15-,19?,20?/m0/s1
• InChIKey: NCPKDBQTQHLABB-IEEUDWRLSA-N
• XLogP: 2.08
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione?

The IUPAC name of (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione (CID 59878411) is (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione.

What is the SMILES notation for (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione?

The canonical SMILES for (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione is COc1c(C)cc2c(c1O)C1C3C(=O)c4c(OC)c(C)c(OC)c(OC)c4[C@H](CO)N3C(=O)C(C2)N1C.

What is the InChIKey of (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione?

The InChIKey is NCPKDBQTQHLABB-IEEUDWRLSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-11-8-13-9-14-27(33)29-15(10-30)17-18(24(35-5)12(2)25(36-6)26(17)37-7)21(31)20(29)19(28(14)3)16(13)22(32)23(11)34-4/h8,14-15,19-20,30,32H,9-10H2,1-7H3/t14?,15-,19?,20?/m0/s1.

What are the key properties of (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione?

(10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione has a molecular weight of 512.56 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-19-hydroxy-10-(hydroxymethyl)-5,7,8,18-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-3,12-dione is sourced from PubChem (CID 59878411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).