CID 158406631

C111H102B20F20O42S6-6 — CID 158406631

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)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(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)c1
InChIInChI=1S/C26H25B4F5O9S.C22H17B4F3O9S.C20H22B3F3O7S.C17H20B3F3O6S.C13H12B3F3O6S.C13H12B3F3O5S/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;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;21-7-11-4-13(8-22)16(9-23)15(5-11)19(28)32-14-3-1-2-12(6-14)18(27)33-17(20(24,25)26)10-34(29,30)31;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;14-3-7-1-8(4-15)10(5-16)9(2-7)12(20)24-11(13(17,18)19)6-25(21,22)23/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4-5,12,14,17H,1-3,6-10H2,(H,29,30,31);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,11H,3-6H2,(H,21,22,23)/p-6
InChIKeyILDIOGMUNFHDNU-UHFFFAOYSA-H
MW2896.60 g/mol
LogP5.85
Rot. Bonds55

About CID 158406631

CID 158406631 (PubChem CID 158406631) has the molecular formula C111H102B20F20O42S6-6 and a molecular weight of 2896.60 g/mol.

Molecular Properties

Compound NameCID 158406631
PubChem CID158406631
Molecular FormulaC111H102B20F20O42S6-6
Molecular Weight2896.60 g/mol
Exact Mass2898.57
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)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(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)c1
InChIInChI=1S/C26H25B4F5O9S.C22H17B4F3O9S.C20H22B3F3O7S.C17H20B3F3O6S.C13H12B3F3O6S.C13H12B3F3O5S/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;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;21-7-11-4-13(8-22)16(9-23)15(5-11)19(28)32-14-3-1-2-12(6-14)18(27)33-17(20(24,25)26)10-34(29,30)31;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;14-3-7-1-8(4-15)10(5-16)9(2-7)12(20)24-11(13(17,18)19)6-25(21,22)23/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4-5,12,14,17H,1-3,6-10H2,(H,29,30,31);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,11H,3-6H2,(H,21,22,23)/p-6
InChIKeyILDIOGMUNFHDNU-UHFFFAOYSA-H
XLogP5.85
TPSA694.96 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds55
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002896.60
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

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 158406631?
The IUPAC name of CID 158406631 (CID 158406631) is not available.
What is the SMILES notation for CID 158406631?
The canonical SMILES for CID 158406631 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)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(C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)c1.
What is the InChIKey of CID 158406631?
The InChIKey is ILDIOGMUNFHDNU-UHFFFAOYSA-H. The full InChI is InChI=1S/C26H25B4F5O9S.C22H17B4F3O9S.C20H22B3F3O7S.C17H20B3F3O6S.C13H12B3F3O6S.C13H12B3F3O5S/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;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;21-7-11-4-13(8-22)16(9-23)15(5-11)19(28)32-14-3-1-2-12(6-14)18(27)33-17(20(24,25)26)10-34(29,30)31;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;14-3-7-1-8(4-15)10(5-16)9(2-7)12(20)24-11(13(17,18)19)6-25(21,22)23/h11-12,21H,1-10H2,(H,36,37)(H,40,41,42);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4-5,12,14,17H,1-3,6-10H2,(H,29,30,31);3,9,14,24H,2,4-8H2,1H3,(H,26,27,28);1,9,20H,2-5H2,(H,22,23,24);1-2,11H,3-6H2,(H,21,22,23)/p-6.
What are the key properties of CID 158406631?
CID 158406631 has a molecular weight of 2896.60 g/mol, XLogP of 5.85, 55 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158406631 is sourced from PubChem (CID 158406631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).