CID 169427175

C34H35BNO14S — CID 169427175

About CID 169427175

CID 169427175 (PubChem CID 169427175) has the molecular formula C34H35BNO14S and a molecular weight of 724.53 g/mol.

Molecular Properties

• Compound Name: CID 169427175
• PubChem CID: 169427175
• Molecular Formula: C34H35BNO14S
• Molecular Weight: 724.53 g/mol
• Exact Mass: 724.19
• IUPAC Name: —
• SMILES: C.N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.[B]
• InChI: InChI=1S/C33H31NO14S.CH4.B/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11;;/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46);1H4;/t14-,26+,27+,28-,29+,30+,32-;;/m0../s1
• InChIKey: VGDKSDQWJRZISA-GZJYRHLJSA-N
• XLogP: 2.89
• TPSA: 284.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 169427175?

The IUPAC name of CID 169427175 (CID 169427175) is not available.

What is the SMILES notation for CID 169427175?

The canonical SMILES for CID 169427175 is C.N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O.[B].

What is the InChIKey of CID 169427175?

The InChIKey is VGDKSDQWJRZISA-GZJYRHLJSA-N. The full InChI is InChI=1S/C33H31NO14S.CH4.B/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11;;/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46);1H4;/t14-,26+,27+,28-,29+,30+,32-;;/m0../s1.

What are the key properties of CID 169427175?

CID 169427175 has a molecular weight of 724.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 169427175 is sourced from PubChem (CID 169427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).