hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone

C28H42N2O2 — CID 144736837

About hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone

hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone (PubChem CID 144736837) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone.

Molecular Properties

• Compound Name: hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
• PubChem CID: 144736837
• Molecular Formula: C28H42N2O2
• Molecular Weight: 438.66 g/mol
• Exact Mass: 438.32
• IUPAC Name: hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone
• SMILES: CCCCCC.COC1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2C1C(C)=O
• InChI: InChI=1S/C22H28N2O2.C6H14/c1-13(25)21-17-11-19-22-16(15-5-3-4-6-18(15)23-22)9-10-24(19)12-14(17)7-8-20(21)26-2;1-3-5-6-4-2/h3-6,14,17,19-21,23H,7-12H2,1-2H3;3-6H2,1-2H3/t14-,17-,19-,20?,21?;/m0./s1
• InChIKey: SONZAHKRIAHVQW-FUYROBPOSA-N
• XLogP: 6.30
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone?

The IUPAC name of hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone (CID 144736837) is hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone.

What is the SMILES notation for hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone?

The canonical SMILES for hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone is CCCCCC.COC1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2C1C(C)=O.

What is the InChIKey of hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone?

The InChIKey is SONZAHKRIAHVQW-FUYROBPOSA-N. The full InChI is InChI=1S/C22H28N2O2.C6H14/c1-13(25)21-17-11-19-22-16(15-5-3-4-6-18(15)23-22)9-10-24(19)12-14(17)7-8-20(21)26-2;1-3-5-6-4-2/h3-6,14,17,19-21,23H,7-12H2,1-2H3;3-6H2,1-2H3/t14-,17-,19-,20?,21?;/m0./s1.

What are the key properties of hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone?

hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone has a molecular weight of 438.66 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for hexane;1-[(1S,15R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]ethanone is sourced from PubChem (CID 144736837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).