CID 157118008

C125H119B27F6O38S4-4 — CID 157118008

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B]
InChIInChI=1S/C39H37B9O11S.C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34/h3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);3-6,22H,2,7-15H2,1H3,(H,42,43,44);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);2-5,21H,6-14H2,1H3,(H,41,42,43)/p-4
InChIKeyVVACEUVBVJGUHJ-UHFFFAOYSA-J
MW2763.47 g/mol
LogP2.38
Rot. Bonds66

About CID 157118008

CID 157118008 (PubChem CID 157118008) has the molecular formula C125H119B27F6O38S4-4 and a molecular weight of 2763.47 g/mol.

Molecular Properties

Compound NameCID 157118008
PubChem CID157118008
Molecular FormulaC125H119B27F6O38S4-4
Molecular Weight2763.47 g/mol
Exact Mass2766.87
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B]
InChIInChI=1S/C39H37B9O11S.C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34/h3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);3-6,22H,2,7-15H2,1H3,(H,42,43,44);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);2-5,21H,6-14H2,1H3,(H,41,42,43)/p-4
InChIKeyVVACEUVBVJGUHJ-UHFFFAOYSA-J
XLogP2.38
TPSA570.70 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds66
Heavy Atoms200
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002763.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157118008?
The IUPAC name of CID 157118008 (CID 157118008) is not available.
What is the SMILES notation for CID 157118008?
The canonical SMILES for CID 157118008 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].
What is the InChIKey of CID 157118008?
The InChIKey is VVACEUVBVJGUHJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C39H37B9O11S.C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34/h3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);3-6,22H,2,7-15H2,1H3,(H,42,43,44);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);2-5,21H,6-14H2,1H3,(H,41,42,43)/p-4.
What are the key properties of CID 157118008?
CID 157118008 has a molecular weight of 2763.47 g/mol, XLogP of 2.38, 66 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157118008 is sourced from PubChem (CID 157118008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).