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

C30H45N3O6 — CID 59890419

About (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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-aminoethyl)-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 59890419) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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-aminoethyl)-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: 59890419
• Molecular Formula: C30H45N3O6
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.33
• IUPAC Name: (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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
• InChI: InChI=1S/C30H45N3O6/c1-17-8-7-11-30(6)25(39-30)15-23(20-9-10-22-21(14-20)32-19(3)33(22)13-12-31)38-26(35)16-24(34)29(4,5)28(37)18(2)27(17)36/h9-10,14,17-18,23-25,27,34,36H,7-8,11-13,15-16,31H2,1-6H3/t17?,18?,23-,24?,25-,27-,30+/m0/s1
• InChIKey: OECWCCYOHZEYER-ZASXCBCNSA-N
• XLogP: 3.60
• TPSA: 140.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
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-aminoethyl)-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-aminoethyl)-2-methylbenzimidazol-5-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59890419) is (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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-aminoethyl)-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-aminoethyl)-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.

What is the InChIKey of (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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 OECWCCYOHZEYER-ZASXCBCNSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-17-8-7-11-30(6)25(39-30)15-23(20-9-10-22-21(14-20)32-19(3)33(22)13-12-31)38-26(35)16-24(34)29(4,5)28(37)18(2)27(17)36/h9-10,14,17-18,23-25,27,34,36H,7-8,11-13,15-16,31H2,1-6H3/t17?,18?,23-,24?,25-,27-,30+/m0/s1.

What are the key properties of (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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-aminoethyl)-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 543.71 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,11S,16R)-3-[1-(2-aminoethyl)-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 59890419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).