18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

C47H50N2O6 — CID 163113080

About 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (PubChem CID 163113080) has the molecular formula C47H50N2O6 and a molecular weight of 738.93 g/mol. Its IUPAC name is 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Molecular Properties

• Compound Name: 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
• PubChem CID: 163113080
• Molecular Formula: C47H50N2O6
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.37
• IUPAC Name: 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
• SMILES: COC(=O)C1(C)C(O)CCC2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CCC5C7(C)CCC(O)C5(C)C(=O)O)c4cc3CCC21
• InChI: InChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53)
• InChIKey: RLGYFHRCZNYXHY-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 113.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?

The IUPAC name of 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid (CID 163113080) is 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

What is the SMILES notation for 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?

The canonical SMILES for 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is COC(=O)C1(C)C(O)CCC2(C)c3cc4c5ccccc5n(-n5c6ccccc6c6cc7c(cc65)CCC5C7(C)CCC(O)C5(C)C(=O)O)c4cc3CCC21.

What is the InChIKey of 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?

The InChIKey is RLGYFHRCZNYXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N2O6/c1-44-20-18-40(50)46(3,42(52)53)38(44)16-14-26-22-36-30(24-32(26)44)28-10-6-8-12-34(28)48(36)49-35-13-9-7-11-29(35)31-25-33-27(23-37(31)49)15-17-39-45(33,2)21-19-41(51)47(39,4)43(54)55-5/h6-13,22-25,38-41,50-51H,14-21H2,1-5H3,(H,52,53).

What are the key properties of 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid?

18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid has a molecular weight of 738.93 g/mol, XLogP of 8.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-hydroxy-10-(18-hydroxy-17-methoxycarbonyl-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl)-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid is sourced from PubChem (CID 163113080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).