Dehydroemetine

C₂₉H₃₈N₂O₄ — CID 21022

About Dehydroemetine

Dehydroemetine (PubChem CID 21022) has the molecular formula C₂₉H₃₈N₂O₄ and a molecular weight of 478.63 g/mol. Its IUPAC name is (11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.

Molecular Properties

• Compound Name: Dehydroemetine
• PubChem CID: 21022
• Molecular Formula: C₂₉H₃₈N₂O₄
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: (11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
• SMILES: CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1
• InChI: InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1
• InChIKey: XXLZPUYGHQWHRN-RPBOFIJWSA-N
• XLogP: 5.01
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Dehydroemetine?

The IUPAC name of Dehydroemetine (CID 21022) is (11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine.

What is the SMILES notation for Dehydroemetine?

The canonical SMILES for Dehydroemetine is CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1.

What is the InChIKey of Dehydroemetine?

The InChIKey is XXLZPUYGHQWHRN-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of Dehydroemetine?

Dehydroemetine has a molecular weight of 478.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Dehydroemetine is sourced from PubChem (CID 21022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21022 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3129 — approved-drug record (CC BY-SA 4.0)

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