CID 157190938

C320H295B51F10O110S14-14 — CID 157190938

IUPAC—
SMILESC.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])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]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(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)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1.[B]Cc1cc(C[B])c([B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C38H29B9O11S.2C29H24B6O9S.2C23H25B3F2O7S.2C23H19B3O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S.CH4/c39-11-19-3-22(14-42)29(17-45)26(6-19)35(48)56-25-9-31(57-36(49)27-7-20(12-40)4-23(15-43)30(27)18-46)33(38(51)55-1-2-59(52,53)54)32(10-25)58-37(50)28-8-21(13-41)5-24(16-44)34(28)47;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;30-10-16-5-18(12-32)24(14-34)22(7-16)28(37)43-20-1-2-21(27(36)42-3-4-45(39,40)41)26(9-20)44-29(38)23-8-17(11-31)6-19(13-33)25(23)15-35;24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;24-8-13-3-16(9-25)18(10-26)17(4-13)20(29)35-22-5-12-1-14(6-22)19(15(2-12)7-22)21(30)34-11-23(27,28)36(31,32)33;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-2-3-16-17(21)4-1-5-18(16)22(27)32-7-8-34(29,30)31;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-5-18(16-3-1-2-4-17(16)21)22(27)32-7-8-34(29,30)31;21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20;/h3-10H,1-2,11-18H2,(H,52,53,54);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12,14-15,19H,1-2,5-11H2,(H,31,32,33);2*1-6,9-10H,7-8,11-13H2,(H,29,30,31);3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20);1H4/p-14
InChIKeyOPJUPLQRLCILKK-UHFFFAOYSA-A
MW7091.10 g/mol
LogP13.56
Rot. Bonds150

About CID 157190938

CID 157190938 (PubChem CID 157190938) has the molecular formula C320H295B51F10O110S14-14 and a molecular weight of 7091.10 g/mol.

Molecular Properties

Compound NameCID 157190938
PubChem CID157190938
Molecular FormulaC320H295B51F10O110S14-14
Molecular Weight7091.10 g/mol
Exact Mass7095.82
IUPAC Name—
SMILESC.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])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]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(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)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1.[B]Cc1cc(C[B])c([B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C38H29B9O11S.2C29H24B6O9S.2C23H25B3F2O7S.2C23H19B3O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S.CH4/c39-11-19-3-22(14-42)29(17-45)26(6-19)35(48)56-25-9-31(57-36(49)27-7-20(12-40)4-23(15-43)30(27)18-46)33(38(51)55-1-2-59(52,53)54)32(10-25)58-37(50)28-8-21(13-41)5-24(16-44)34(28)47;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;30-10-16-5-18(12-32)24(14-34)22(7-16)28(37)43-20-1-2-21(27(36)42-3-4-45(39,40)41)26(9-20)44-29(38)23-8-17(11-31)6-19(13-33)25(23)15-35;24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;24-8-13-3-16(9-25)18(10-26)17(4-13)20(29)35-22-5-12-1-14(6-22)19(15(2-12)7-22)21(30)34-11-23(27,28)36(31,32)33;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-2-3-16-17(21)4-1-5-18(16)22(27)32-7-8-34(29,30)31;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-5-18(16-3-1-2-4-17(16)21)22(27)32-7-8-34(29,30)31;21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20;/h3-10H,1-2,11-18H2,(H,52,53,54);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12,14-15,19H,1-2,5-11H2,(H,31,32,33);2*1-6,9-10H,7-8,11-13H2,(H,29,30,31);3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20);1H4/p-14
InChIKeyOPJUPLQRLCILKK-UHFFFAOYSA-A
XLogP13.56
TPSA1695.00 Ų
H-Bond Donors
H-Bond Acceptors110
Rotatable Bonds150
Heavy Atoms505
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007091.10
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10110

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Frequently Asked Questions

What is the IUPAC name of CID 157190938?
The IUPAC name of CID 157190938 (CID 157190938) is not available.
What is the SMILES notation for CID 157190938?
The canonical SMILES for CID 157190938 is C.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-])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]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(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)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OCCS(=O)(=O)[O-])cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1.[B]Cc1cc(C[B])c([B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c2C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccc(C(=O)OCCCC(=O)OCC(C)(F)F)cc1.[B]Cc1cccc(C(=O)OCCC(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1ccccc1C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of CID 157190938?
The InChIKey is OPJUPLQRLCILKK-UHFFFAOYSA-A. The full InChI is InChI=1S/C38H29B9O11S.2C29H24B6O9S.2C23H25B3F2O7S.2C23H19B3O7S.C20H23B3O7S.C19H23B3O7S.C19H21B3O7S.C19H17B3O7S.C15H17BF2O4.C14H13B3F2O7S.C13H15BO7S.C12H11BF2O7S.CH4/c39-11-19-3-22(14-42)29(17-45)26(6-19)35(48)56-25-9-31(57-36(49)27-7-20(12-40)4-23(15-43)30(27)18-46)33(38(51)55-1-2-59(52,53)54)32(10-25)58-37(50)28-8-21(13-41)5-24(16-44)34(28)47;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;30-10-16-5-18(12-32)24(14-34)22(7-16)28(37)43-20-1-2-21(27(36)42-3-4-45(39,40)41)26(9-20)44-29(38)23-8-17(11-31)6-19(13-33)25(23)15-35;24-8-13-2-16(9-25)18(10-26)17(3-13)19(29)35-22-6-14-1-15(7-22)5-21(4-14,11-22)20(30)34-12-23(27,28)36(31,32)33;24-8-13-3-16(9-25)18(10-26)17(4-13)20(29)35-22-5-12-1-14(6-22)19(15(2-12)7-22)21(30)34-11-23(27,28)36(31,32)33;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-2-3-16-17(21)4-1-5-18(16)22(27)32-7-8-34(29,30)31;24-11-14-9-15(12-25)20(13-26)19(10-14)23(28)33-21-6-5-18(16-3-1-2-4-17(16)21)22(27)32-7-8-34(29,30)31;21-8-11-3-14(9-22)17(10-23)16(4-11)20(25)30-18-7-12-5-13(18)6-15(12)19(24)29-1-2-31(26,27)28;3*20-9-12-7-14(10-21)17(11-22)16(8-12)19(24)29-15-3-1-13(2-4-15)18(23)28-5-6-30(25,26)27;1-15(17,18)10-22-13(19)3-2-8-21-14(20)12-6-4-11(9-16)5-7-12;15-3-8-1-9(4-16)11(5-17)10(2-8)13(21)25-6-12(20)26-7-14(18,19)27(22,23)24;14-9-10-2-1-3-11(8-10)13(16)21-5-4-12(15)20-6-7-22(17,18)19;13-5-8-3-1-2-4-9(8)11(17)21-6-10(16)22-7-12(14,15)23(18,19)20;/h3-10H,1-2,11-18H2,(H,52,53,54);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);2-3,14-15H,1,4-12H2,(H,31,32,33);3-4,12,14-15,19H,1-2,5-11H2,(H,31,32,33);2*1-6,9-10H,7-8,11-13H2,(H,29,30,31);3-4,12-13,15,18H,1-2,5-10H2,(H,26,27,28);7-8,13,15H,1-6,9-11H2,(H,25,26,27);1,3,7-8,13,15H,2,4-6,9-11H2,(H,25,26,27);1-4,7-8H,5-6,9-11H2,(H,25,26,27);4-7H,2-3,8-10H2,1H3;1-2H,3-7H2,(H,22,23,24);1-3,8H,4-7,9H2,(H,17,18,19);1-4H,5-7H2,(H,18,19,20);1H4/p-14.
What are the key properties of CID 157190938?
CID 157190938 has a molecular weight of 7091.10 g/mol, XLogP of 13.56, 150 rotatable bonds, 0 hydrogen bond donors, and 110 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157190938 is sourced from PubChem (CID 157190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).