methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C43H52N4O8 — CID 163040808

About methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 163040808) has the molecular formula C43H52N4O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 163040808
• Molecular Formula: C43H52N4O8
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.38
• IUPAC Name: methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES: CCC1CN2CCc3c([nH]c4cc(C5C6CCC(O)C(C(=O)OC)C6CC6c7[nH]c8cccc(O)c8c7CCN65)cc(O)c34)C2CC1C(=COC)C(=O)OC
• InChI: InChI=1S/C43H52N4O8/c1-5-21-19-46-13-11-24-37-30(45-39(24)31(46)17-26(21)28(20-53-2)42(51)54-3)15-22(16-35(37)50)41-23-9-10-34(49)38(43(52)55-4)27(23)18-32-40-25(12-14-47(32)41)36-29(44-40)7-6-8-33(36)48/h6-8,15-16,20-21,23,26-27,31-32,34,38,41,44-45,48-50H,5,9-14,17-19H2,1-4H3
• InChIKey: ZXVMORLEPYTFHM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 160.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The IUPAC name of methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 163040808) is methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

What is the SMILES notation for methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The canonical SMILES for methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is CCC1CN2CCc3c([nH]c4cc(C5C6CCC(O)C(C(=O)OC)C6CC6c7[nH]c8cccc(O)c8c7CCN65)cc(O)c34)C2CC1C(=COC)C(=O)OC.

What is the InChIKey of methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The InChIKey is ZXVMORLEPYTFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N4O8/c1-5-21-19-46-13-11-24-37-30(45-39(24)31(46)17-26(21)28(20-53-2)42(51)54-3)15-22(16-35(37)50)41-23-9-10-34(49)38(43(52)55-4)27(23)18-32-40-25(12-14-47(32)41)36-29(44-40)7-6-8-33(36)48/h6-8,15-16,20-21,23,26-27,31-32,34,38,41,44-45,48-50H,5,9-14,17-19H2,1-4H3.

What are the key properties of methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 752.91 g/mol, XLogP of 5.93, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 163040808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).