3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C31H47N3O6 — CID 21333966

About 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 21333966) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 21333966
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC1CCCC2(C)OC2CC(c2ccc3c(c2)ncn3CCN(C)C)OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O
• InChI: InChI=1S/C31H47N3O6/c1-19-9-8-12-31(5)26(40-31)16-24(21-10-11-23-22(15-21)32-18-34(23)14-13-33(6)7)39-27(36)17-25(35)30(3,4)29(38)20(2)28(19)37/h10-11,15,18-20,24-26,28,35,37H,8-9,12-14,16-17H2,1-7H3
• InChIKey: ONSUZHGGNNQFRC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 21333966) is 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCCC2(C)OC2CC(c2ccc3c(c2)ncn3CCN(C)C)OC(=O)CC(O)C(C)(C)C(=O)C(C)C1O.

What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is ONSUZHGGNNQFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-19-9-8-12-31(5)26(40-31)16-24(21-10-11-23-22(15-21)32-18-34(23)14-13-33(6)7)39-27(36)17-25(35)30(3,4)29(38)20(2)28(19)37/h10-11,15,18-20,24-26,28,35,37H,8-9,12-14,16-17H2,1-7H3.

What are the key properties of 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 557.73 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 21333966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).