methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate

C32H36N2O8 — CID 44592943

About methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate

methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate (PubChem CID 44592943) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
• PubChem CID: 44592943
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C=C2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C32H36N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-14,21,23,26-27,30,33H,10-11,15-16H2,1-5H3/t21-,23-,26+,27-,30-/m0/s1
• InChIKey: RDGOSTXDEPKFIL-NZNOUQMUSA-N
• XLogP: 4.08
• TPSA: 108.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate?

The IUPAC name of methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate (CID 44592943) is methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate.

What is the SMILES notation for methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate?

The canonical SMILES for methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate is COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C=C2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21.

What is the InChIKey of methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate?

The InChIKey is RDGOSTXDEPKFIL-NZNOUQMUSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-14,21,23,26-27,30,33H,10-11,15-16H2,1-5H3/t21-,23-,26+,27-,30-/m0/s1.

What are the key properties of methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate?

methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,17R,18R,19S,20R)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,17,18,19,20,21-decahydroyohimban-19-carboxylate is sourced from PubChem (CID 44592943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).