Metocurine

C₄₀H₄₈N₂O₆+2 — CID 21233

About Metocurine

Metocurine (PubChem CID 21233) has the molecular formula C₄₀H₄₈N₂O₆+2 and a molecular weight of 652.83 g/mol. Its IUPAC name is (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene.

Molecular Properties

• Compound Name: Metocurine
• PubChem CID: 21233
• Molecular Formula: C₄₀H₄₈N₂O₆+2
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.35
• IUPAC Name: (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene
• SMILES: COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
• InChI: InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
• InChIKey: JFXBEKISTKFVAB-AJQTZOPKSA-N
• XLogP: 7.45
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Metocurine?

The IUPAC name of Metocurine (CID 21233) is (1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene.

What is the SMILES notation for Metocurine?

The canonical SMILES for Metocurine is COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3.

What is the InChIKey of Metocurine?

The InChIKey is JFXBEKISTKFVAB-AJQTZOPKSA-N. The full InChI is InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1.

What are the key properties of Metocurine?

Metocurine has a molecular weight of 652.83 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Metocurine is sourced from PubChem (CID 21233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21233 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 908 — approved-drug record (CC BY-SA 4.0)

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