CID 158925047

C113H102B20F20O45S6-6 — CID 158925047

IUPAC—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H17B4F3O9S.C17H20B3F3O6S.C13H12B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;14-2-6-1-7(3-15)11(20)8(4-16)10(6)12(21)25-9(13(17,18)19)5-26(22,23)24;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,9,18H,3-5H2,(H,20,21,22)/p-6
InChIKeyLWQWMBFMNHAWOW-UHFFFAOYSA-H
MW2968.62 g/mol
LogP5.11
Rot. Bonds56

About CID 158925047

CID 158925047 (PubChem CID 158925047) has the molecular formula C113H102B20F20O45S6-6 and a molecular weight of 2968.62 g/mol.

Molecular Properties

Compound NameCID 158925047
PubChem CID158925047
Molecular FormulaC113H102B20F20O45S6-6
Molecular Weight2968.62 g/mol
Exact Mass2970.56
IUPAC Name—
SMILES[B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H17B4F3O9S.C17H20B3F3O6S.C13H12B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;14-2-6-1-7(3-15)11(20)8(4-16)10(6)12(21)25-9(13(17,18)19)5-26(22,23)24;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,9,18H,3-5H2,(H,20,21,22)/p-6
InChIKeyLWQWMBFMNHAWOW-UHFFFAOYSA-H
XLogP5.11
TPSA752.49 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds56
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002968.62
LogP ≤ 55.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158925047?
The IUPAC name of CID 158925047 (CID 158925047) is not available.
What is the SMILES notation for CID 158925047?
The canonical SMILES for CID 158925047 is [B]Cc1c(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C4)C3)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C(=O)O)c1C[B].[B]Cc1c(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c(C(=O)O)c1C[B].[B]Cc1cc(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(CC(CC)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1O.[B]Cc1cc(C[B])c(O)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 158925047?
The InChIKey is LWQWMBFMNHAWOW-UHFFFAOYSA-H. The full InChI is InChI=1S/C26H25B4F5O9S.C23H23B4F3O9S.C22H17B4F3O9S.C17H20B3F3O6S.C13H12B3F3O6S.C12H11B2F3O6S/c27-6-13-14(7-28)16(9-30)18(17(19(36)37)15(13)8-29)20(38)44-24-4-11-1-12(5-24)3-23(2-11,10-24)22(39)43-21(25(31,32)33)26(34,35)45(40,41)42;24-4-12-13(5-25)15(7-27)19(18(20(31)32)14(12)6-26)22(34)38-16-3-9-1-10(16)2-11(9)21(33)39-17(23(28,29)30)8-40(35,36)37;23-5-12-13(6-24)15(8-26)18(17(19(30)31)14(12)7-25)21(33)37-11-3-1-10(2-4-11)20(32)38-16(22(27,28)29)9-39(34,35)36;1-2-9(16(25)29-14(17(21,22)23)8-30(26,27)28)4-12-10(5-18)3-11(6-19)15(24)13(12)7-20;14-2-6-1-7(3-15)11(20)8(4-16)10(6)12(21)25-9(13(17,18)19)5-26(22,23)24;13-3-6-1-7(4-14)10(18)8(2-6)11(19)23-9(12(15,16)17)5-24(20,21)22/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);9-11,16-17H,1-8H2,(H,31,32)(H,35,36,37);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,9,18H,3-5H2,(H,20,21,22)/p-6.
What are the key properties of CID 158925047?
CID 158925047 has a molecular weight of 2968.62 g/mol, XLogP of 5.11, 56 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158925047 is sourced from PubChem (CID 158925047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).