Vocamine

C₄₃H₅₂N₄O₅ — CID 102239760

About Vocamine

Vocamine (PubChem CID 102239760) has the molecular formula C₄₃H₅₂N₄O₅ and a molecular weight of 704.91 g/mol. Its IUPAC name is methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: Vocamine
• PubChem CID: 102239760
• Molecular Formula: C₄₃H₅₂N₄O₅
• Molecular Weight: 704.91 g/mol
• Exact Mass: 704.39
• IUPAC Name: methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1[C@@H]2C(=O)OC
• InChI: InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28+,31-,35+,37+,40+,43-/m1/s1
• InChIKey: VCMIRXRRQJNZJT-KANKAIPDSA-N
• XLogP: 6.49
• TPSA: 99.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.91
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Vocamine?

The IUPAC name of Vocamine (CID 102239760) is methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

What is the SMILES notation for Vocamine?

The canonical SMILES for Vocamine is C/C=C1\CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1[C@@H]2C(=O)OC.

What is the InChIKey of Vocamine?

The InChIKey is VCMIRXRRQJNZJT-KANKAIPDSA-N. The full InChI is InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28+,31-,35+,37+,40+,43-/m1/s1.

What are the key properties of Vocamine?

Vocamine has a molecular weight of 704.91 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Vocamine is sourced from PubChem (CID 102239760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102239760 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5100 — approved-drug record (CC BY-SA 4.0)

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