CID 157108537

C129H117B24F4O41S5-5 — CID 157108537

About CID 157108537

CID 157108537 (PubChem CID 157108537) has the molecular formula C129H117B24F4O41S5-5 and a molecular weight of 2819.13 g/mol.

Molecular Properties

• Compound Name: CID 157108537
• PubChem CID: 157108537
• Molecular Formula: C129H117B24F4O41S5-5
• Molecular Weight: 2819.13 g/mol
• Exact Mass: 2821.79
• IUPAC Name: —
• SMILES: [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1
• InChI: InChI=1S/C29H28B6F2O9S.C29H22B6F2O9S.C25H24B6O9S.C23H29B3O7S.C23H19B3O7S/c2*30-8-15-1-20(10-32)24(21(2-15)11-33)45-27(39)18-5-17(26(38)44-14-29(36,37)47(41,42)43)6-19(7-18)28(40)46-25-22(12-34)3-16(9-31)4-23(25)13-35;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31/h1-4,17-19H,5-14H2,(H,41,42,43);1-7H,8-14H2,(H,41,42,43);4-7H,2-3,8-13H2,1H3,(H,35,36,37);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31)/p-5
• InChIKey: QYZNESVISSLHNS-UHFFFAOYSA-I
• XLogP: 4.94
• TPSA: 627.90 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 60
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2819.13
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157108537?

The IUPAC name of CID 157108537 (CID 157108537) is not available.

What is the SMILES notation for CID 157108537?

The canonical SMILES for CID 157108537 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])CC(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)C2CCC3CC(C(=O)OCCS(=O)(=O)[O-])CCC3C2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c2)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2ccc3cc(C(=O)OCCS(=O)(=O)[O-])ccc3c2)c(C[B])c1.

What is the InChIKey of CID 157108537?

The InChIKey is QYZNESVISSLHNS-UHFFFAOYSA-I. The full InChI is InChI=1S/C29H28B6F2O9S.C29H22B6F2O9S.C25H24B6O9S.C23H29B3O7S.C23H19B3O7S/c2*30-8-15-1-20(10-32)24(21(2-15)11-33)45-27(39)18-5-17(26(38)44-14-29(36,37)47(41,42)43)6-19(7-18)28(40)46-25-22(12-34)3-16(9-31)4-23(25)13-35;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31;2*24-11-14-7-19(12-25)21(20(8-14)13-26)33-23(28)18-4-2-15-9-17(3-1-16(15)10-18)22(27)32-5-6-34(29,30)31/h1-4,17-19H,5-14H2,(H,41,42,43);1-7H,8-14H2,(H,41,42,43);4-7H,2-3,8-13H2,1H3,(H,35,36,37);7-8,15-18H,1-6,9-13H2,(H,29,30,31);1-4,7-10H,5-6,11-13H2,(H,29,30,31)/p-5.

What are the key properties of CID 157108537?

CID 157108537 has a molecular weight of 2819.13 g/mol, XLogP of 4.94, 60 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157108537 is sourced from PubChem (CID 157108537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).