CID 44567111

C36H48O16 — CID 44567111

About CID 44567111

CID 44567111 (PubChem CID 44567111) has the molecular formula C36H48O16 and a molecular weight of 736.76 g/mol.

Molecular Properties

• Compound Name: CID 44567111
• PubChem CID: 44567111
• Molecular Formula: C36H48O16
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.29
• IUPAC Name: —
• SMILES: CC1CO[C@]2(CC1OC(=O)/C=C/c1ccccc1)OC1CC(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CCC1[C@]21CO1
• InChI: InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+/t17?,18-,20?,21?,22?,23?,24-,26-,27-,28+,29+,30-,31-,33+,34+,35-,36-/m1/s1
• InChIKey: JJJGFQQALVPPLB-WNEDANHYSA-N
• XLogP: -0.86
• TPSA: 232.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 44567111?

The IUPAC name of CID 44567111 (CID 44567111) is not available.

What is the SMILES notation for CID 44567111?

The canonical SMILES for CID 44567111 is CC1CO[C@]2(CC1OC(=O)/C=C/c1ccccc1)OC1CC(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)CCC1[C@]21CO1.

What is the InChIKey of CID 44567111?

The InChIKey is JJJGFQQALVPPLB-WNEDANHYSA-N. The full InChI is InChI=1S/C36H48O16/c1-17-15-45-36(13-23(17)48-25(38)11-8-19-6-4-3-5-7-19)35(16-46-35)21-10-9-20(12-22(21)52-36)32(44)51-34-31(29(42)27(40)24(14-37)49-34)50-33-30(43)28(41)26(39)18(2)47-33/h3-8,11,17-18,20-24,26-31,33-34,37,39-43H,9-10,12-16H2,1-2H3/b11-8+/t17?,18-,20?,21?,22?,23?,24-,26-,27-,28+,29+,30-,31-,33+,34+,35-,36-/m1/s1.

What are the key properties of CID 44567111?

CID 44567111 has a molecular weight of 736.76 g/mol, XLogP of -0.86, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 44567111 is sourced from PubChem (CID 44567111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).