CID 158294727

C110H101B19F20O43S6-6 — CID 158294727

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(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)cc1C[B].[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.C22H17B4F3O9S.C20H22B3F3O7S.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;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;21-7-12-4-14(9-23)16(6-13(12)8-22)19(28)32-15-3-1-2-11(5-15)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;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);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4,6,11,15,17H,1-3,5,7-10H2,(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);1-2,9,18H,3-5H2,(H,20,21,22)/p-6
InChIKeyJOOOLDSLVFMOHD-UHFFFAOYSA-H
MW2888.76 g/mol
LogP5.88
Rot. Bonds54

About CID 158294727

CID 158294727 (PubChem CID 158294727) has the molecular formula C110H101B19F20O43S6-6 and a molecular weight of 2888.76 g/mol.

Molecular Properties

Compound NameCID 158294727
PubChem CID158294727
Molecular FormulaC110H101B19F20O43S6-6
Molecular Weight2888.76 g/mol
Exact Mass2890.55
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(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)cc1C[B].[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.C22H17B4F3O9S.C20H22B3F3O7S.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;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;21-7-12-4-14(9-23)16(6-13(12)8-22)19(28)32-15-3-1-2-11(5-15)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;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);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4,6,11,15,17H,1-3,5,7-10H2,(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);1-2,9,18H,3-5H2,(H,20,21,22)/p-6
InChIKeyJOOOLDSLVFMOHD-UHFFFAOYSA-H
XLogP5.88
TPSA715.19 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds54
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002888.76
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

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 158294727?
The IUPAC name of CID 158294727 (CID 158294727) is not available.
What is the SMILES notation for CID 158294727?
The canonical SMILES for CID 158294727 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(C(=O)OC2CCCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C2)cc1C[B].[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 158294727?
The InChIKey is JOOOLDSLVFMOHD-UHFFFAOYSA-H. The full InChI is InChI=1S/C26H25B4F5O9S.C22H17B4F3O9S.C20H22B3F3O7S.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;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;21-7-12-4-14(9-23)16(6-13(12)8-22)19(28)32-15-3-1-2-11(5-15)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;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);1-4,16H,5-9H2,(H,30,31)(H,34,35,36);4,6,11,15,17H,1-3,5,7-10H2,(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);1-2,9,18H,3-5H2,(H,20,21,22)/p-6.
What are the key properties of CID 158294727?
CID 158294727 has a molecular weight of 2888.76 g/mol, XLogP of 5.88, 54 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158294727 is sourced from PubChem (CID 158294727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).