(1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

C22H28N2O5 — CID 125038920

About (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid

(1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (PubChem CID 125038920) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.

Molecular Properties

• Compound Name: (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
• PubChem CID: 125038920
• Molecular Formula: C22H28N2O5
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.20
• IUPAC Name: (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
• SMILES: COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3
• InChI: InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15-,17+,18+,19+,21-/m1/s1
• InChIKey: JVHNBFFHWQQPLL-BEHBBHLFSA-N
• XLogP: 2.19
• TPSA: 95.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?

The IUPAC name of (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid (CID 125038920) is (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid.

What is the SMILES notation for (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?

The canonical SMILES for (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@H](OC)[C@H]2C(=O)O)CN1CC3.

What is the InChIKey of (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?

The InChIKey is JVHNBFFHWQQPLL-BEHBBHLFSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15-,17+,18+,19+,21-/m1/s1.

What are the key properties of (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid?

(1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15S,17S,18S,19S,20R)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid is sourced from PubChem (CID 125038920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).