(8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C29H43N3O5 — CID 91240669

About (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 91240669) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 91240669
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CC[C@@H](c2ccc3c(c2)ncn3CCN)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1
• InChI: InChI=1S/C29H43N3O5/c1-18-7-6-8-19(2)27(35)20(3)28(36)29(4,5)25(33)16-26(34)37-24(12-9-18)21-10-11-23-22(15-21)31-17-32(23)14-13-30/h9-11,15,17,19-20,24-25,27,33,35H,6-8,12-14,16,30H2,1-5H3/t19?,20?,24-,25?,27-/m0/s1
• InChIKey: NHJGPWIDCWHYND-VVAYGAQISA-N
• XLogP: 4.08
• TPSA: 127.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 91240669) is (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CC[C@@H](c2ccc3c(c2)ncn3CCN)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1.

What is the InChIKey of (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is NHJGPWIDCWHYND-VVAYGAQISA-N. The full InChI is InChI=1S/C29H43N3O5/c1-18-7-6-8-19(2)27(35)20(3)28(36)29(4,5)25(33)16-26(34)37-24(12-9-18)21-10-11-23-22(15-21)31-17-32(23)14-13-30/h9-11,15,17,19-20,24-25,27,33,35H,6-8,12-14,16,30H2,1-5H3/t19?,20?,24-,25?,27-/m0/s1.

What are the key properties of (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

(8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 513.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,16S)-16-[1-(2-aminoethyl)benzimidazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 91240669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).