CID 157424208

C139H133B26F12O49S5-5 — CID 157424208

IUPAC—
SMILES[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(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[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].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(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;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,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);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-5
InChIKeyYOBOUFZDGWZAQK-UHFFFAOYSA-I
MW3256.97 g/mol
LogP4.21
Rot. Bonds76

About CID 157424208

CID 157424208 (PubChem CID 157424208) has the molecular formula C139H133B26F12O49S5-5 and a molecular weight of 3256.97 g/mol.

Molecular Properties

Compound NameCID 157424208
PubChem CID157424208
Molecular FormulaC139H133B26F12O49S5-5
Molecular Weight3256.97 g/mol
Exact Mass3259.88
IUPAC Name—
SMILES[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(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[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].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(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;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,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);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-5
InChIKeyYOBOUFZDGWZAQK-UHFFFAOYSA-I
XLogP4.21
TPSA761.42 Ų
H-Bond Donors4
H-Bond Acceptors49
Rotatable Bonds76
Heavy Atoms231
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003256.97
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1049

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 157424208?
The IUPAC name of CID 157424208 (CID 157424208) is not available.
What is the SMILES notation for CID 157424208?
The canonical SMILES for CID 157424208 is [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(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[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].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.
What is the InChIKey of CID 157424208?
The InChIKey is YOBOUFZDGWZAQK-UHFFFAOYSA-I. The full InChI is InChI=1S/C29H29B6F3O9S.C29H30B6O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S/c1-2-28(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;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35/h3-6,22H,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);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41)/p-5.
What are the key properties of CID 157424208?
CID 157424208 has a molecular weight of 3256.97 g/mol, XLogP of 4.21, 76 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157424208 is sourced from PubChem (CID 157424208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).