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

C32H49N3O6 — CID 59890418

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

(1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59890418) has the molecular formula C32H49N3O6 and a molecular weight of 571.76 g/mol. Its IUPAC name is (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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: (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 59890418
• Molecular Formula: C32H49N3O6
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.36
• IUPAC Name: (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2n1CCN(C)C
• InChI: InChI=1S/C32H49N3O6/c1-19-10-9-13-32(6)27(41-32)17-25(40-28(37)18-26(36)31(4,5)30(39)20(2)29(19)38)22-11-12-24-23(16-22)33-21(3)35(24)15-14-34(7)8/h11-12,16,19-20,25-27,29,36,38H,9-10,13-15,17-18H2,1-8H3/t19?,20?,25-,26?,27-,29-,32+/m0/s1
• InChIKey: IUEZJUMQRLDAAC-XCVMSONKSA-N
• XLogP: 4.20
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	4.20
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 (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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 (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59890418) is (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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 (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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 (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O3)ccc2n1CCN(C)C.

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

The InChIKey is IUEZJUMQRLDAAC-XCVMSONKSA-N. The full InChI is InChI=1S/C32H49N3O6/c1-19-10-9-13-32(6)27(41-32)17-25(40-28(37)18-26(36)31(4,5)30(39)20(2)29(19)38)22-11-12-24-23(16-22)33-21(3)35(24)15-14-34(7)8/h11-12,16,19-20,25-27,29,36,38H,9-10,13-15,17-18H2,1-8H3/t19?,20?,25-,26?,27-,29-,32+/m0/s1.

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

(1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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 571.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,11S,16R)-3-[1-[2-(dimethylamino)ethyl]-2-methylbenzimidazol-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 59890418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).