(19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate

C33H40N2O9 — CID 72964111

About (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate

(19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate (PubChem CID 72964111) has the molecular formula C33H40N2O9 and a molecular weight of 608.69 g/mol. Its IUPAC name is (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate
• PubChem CID: 72964111
• Molecular Formula: C33H40N2O9
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.27
• IUPAC Name: (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate
• SMILES: COc1ccc2c3c([nH]c2c1)C1CC2C(CC(OC(=O)c4cc(OC)c(OC)c(OC)c4)C(OC)C2OC(C)=O)CN1CC3
• InChI: InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3
• InChIKey: MDMGHDFNKNZPAU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 117.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate?

The IUPAC name of (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate (CID 72964111) is (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate.

What is the SMILES notation for (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate?

The canonical SMILES for (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate is COc1ccc2c3c([nH]c2c1)C1CC2C(CC(OC(=O)c4cc(OC)c(OC)c(OC)c4)C(OC)C2OC(C)=O)CN1CC3.

What is the InChIKey of (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate?

The InChIKey is MDMGHDFNKNZPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O9/c1-17(36)43-30-23-15-25-29-22(21-8-7-20(38-2)14-24(21)34-29)9-10-35(25)16-19(23)13-28(32(30)42-6)44-33(37)18-11-26(39-3)31(41-5)27(12-18)40-4/h7-8,11-12,14,19,23,25,28,30,32,34H,9-10,13,15-16H2,1-6H3.

What are the key properties of (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate?

(19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 608.69 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19-acetyloxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 72964111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).