CID 10509503

C37H38F3N2O14 — CID 10509503

About CID 10509503

CID 10509503 (PubChem CID 10509503) has the molecular formula C37H38F3N2O14 and a molecular weight of 791.70 g/mol.

Molecular Properties

• Compound Name: CID 10509503
• PubChem CID: 10509503
• Molecular Formula: C37H38F3N2O14
• Molecular Weight: 791.70 g/mol
• Exact Mass: 791.23
• IUPAC Name: —
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)OC(=O)C1=CC(C)(C)N([O])C1(C)C)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C37H38F3N2O14/c1-14-26(43)18(41-32(49)37(38,39)40)10-21(54-14)55-20-13-36(51,33(50)56-31(48)17-12-34(2,3)42(52)35(17,4)5)11-16-23(20)30(47)25-24(28(16)45)27(44)15-8-7-9-19(53-6)22(15)29(25)46/h7-9,12,14,18,20-21,26,43,45,47,51H,10-11,13H2,1-6H3,(H,41,49)/t14-,18-,20-,21-,26+,36-/m0/s1
• InChIKey: YPGNZERTIZNNON-DCMOWKIFSA-N
• XLogP: 2.37
• TPSA: 238.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.70
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 10509503?

The IUPAC name of CID 10509503 (CID 10509503) is not available.

What is the SMILES notation for CID 10509503?

The canonical SMILES for CID 10509503 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)OC(=O)C1=CC(C)(C)N([O])C1(C)C)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1.

What is the InChIKey of CID 10509503?

The InChIKey is YPGNZERTIZNNON-DCMOWKIFSA-N. The full InChI is InChI=1S/C37H38F3N2O14/c1-14-26(43)18(41-32(49)37(38,39)40)10-21(54-14)55-20-13-36(51,33(50)56-31(48)17-12-34(2,3)42(52)35(17,4)5)11-16-23(20)30(47)25-24(28(16)45)27(44)15-8-7-9-19(53-6)22(15)29(25)46/h7-9,12,14,18,20-21,26,43,45,47,51H,10-11,13H2,1-6H3,(H,41,49)/t14-,18-,20-,21-,26+,36-/m0/s1.

What are the key properties of CID 10509503?

CID 10509503 has a molecular weight of 791.70 g/mol, XLogP of 2.37, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 10509503 is sourced from PubChem (CID 10509503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).