1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol

C32H42N2O6 — CID 162855104

About 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol

1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol (PubChem CID 162855104) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol.

Molecular Properties

• Compound Name: 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol
• PubChem CID: 162855104
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol
• SMILES: COc1ccc2c3c([nH]c2c1)C1CC2CCC(OC(O)CCc4cc(OC)c(OC)c(OC)c4)CC2CN1CC3
• InChI: InChI=1S/C32H42N2O6/c1-36-22-8-9-24-25-11-12-34-18-21-15-23(7-6-20(21)16-27(34)31(25)33-26(24)17-22)40-30(35)10-5-19-13-28(37-2)32(39-4)29(14-19)38-3/h8-9,13-14,17,20-21,23,27,30,33,35H,5-7,10-12,15-16,18H2,1-4H3
• InChIKey: CACUDZIKDKWSSF-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol?

The IUPAC name of 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol (CID 162855104) is 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol.

What is the SMILES notation for 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol?

The canonical SMILES for 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol is COc1ccc2c3c([nH]c2c1)C1CC2CCC(OC(O)CCc4cc(OC)c(OC)c(OC)c4)CC2CN1CC3.

What is the InChIKey of 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol?

The InChIKey is CACUDZIKDKWSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-36-22-8-9-24-25-11-12-34-18-21-15-23(7-6-20(21)16-27(34)31(25)33-26(24)17-22)40-30(35)10-5-19-13-28(37-2)32(39-4)29(14-19)38-3/h8-9,13-14,17,20-21,23,27,30,33,35H,5-7,10-12,15-16,18H2,1-4H3.

What are the key properties of 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol?

1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol has a molecular weight of 550.70 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl)oxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 162855104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).