CID 157279891

C339H298B51F51O112S14-14 — CID 157279891

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(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)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])c(C[B])cc3C[B])cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)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)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C40H30B9F3O11S.C30H23B6F3O9S.C24H24B3F5O7S.2C24H18B3F3O7S.C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S.C13H13BF2O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;31-8-15-1-19(11-34)25(13-36)24(2-15)29(42)47-22-5-16(27(40)48-26(30(37,38)39)14-49(43,44)45)4-21(7-22)46-28(41)23-6-18(10-33)17(9-32)3-20(23)12-35;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23;1-8(13(15,16)24(19,20)21)23-11(17)7-22-12(18)10-4-2-3-9(5-10)6-14/h1-8,34H,9-18H2,(H,57,58,59);1-7,26H,8-14H2,(H,43,44,45);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,19,20,21)/p-14
InChIKeyXXDBPMHGAPIXMZ-UHFFFAOYSA-A
MW8133.25 g/mol
LogP27.39
Rot. Bonds157

About CID 157279891

CID 157279891 (PubChem CID 157279891) has the molecular formula C339H298B51F51O112S14-14 and a molecular weight of 8133.25 g/mol.

Molecular Properties

Compound NameCID 157279891
PubChem CID157279891
Molecular FormulaC339H298B51F51O112S14-14
Molecular Weight8133.25 g/mol
Exact Mass8137.77
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(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)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])c(C[B])cc3C[B])cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)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)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C40H30B9F3O11S.C30H23B6F3O9S.C24H24B3F5O7S.2C24H18B3F3O7S.C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S.C13H13BF2O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;31-8-15-1-19(11-34)25(13-36)24(2-15)29(42)47-22-5-16(27(40)48-26(30(37,38)39)14-49(43,44)45)4-21(7-22)46-28(41)23-6-18(10-33)17(9-32)3-20(23)12-35;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23;1-8(13(15,16)24(19,20)21)23-11(17)7-22-12(18)10-4-2-3-9(5-10)6-14/h1-8,34H,9-18H2,(H,57,58,59);1-7,26H,8-14H2,(H,43,44,45);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,19,20,21)/p-14
InChIKeyXXDBPMHGAPIXMZ-UHFFFAOYSA-A
XLogP27.39
TPSA1721.30 Ų
H-Bond Donors
H-Bond Acceptors112
Rotatable Bonds157
Heavy Atoms567
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5008133.25
LogP ≤ 527.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10112

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Frequently Asked Questions

What is the IUPAC name of CID 157279891?
The IUPAC name of CID 157279891 (CID 157279891) is not available.
What is the SMILES notation for CID 157279891?
The canonical SMILES for CID 157279891 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)C(C(=O)OC(C(F)(F)F)C(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)OC(C)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C=CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])c(C[B])cc3C[B])cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cc(OC(=O)c3cc(C[B])cc(C[B])c3C[B])c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)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)OC(CS(=O)(=O)[O-])C(F)(F)F)c3ccccc23)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2cccc3c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc23)c1.[B]Cc1ccc(C(=O)OCCCC(=O)OC(C(C)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(C(=O)OCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cccc(C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 157279891?
The InChIKey is XXDBPMHGAPIXMZ-UHFFFAOYSA-A. The full InChI is InChI=1S/C40H30B9F3O11S.C30H23B6F3O9S.C24H24B3F5O7S.2C24H18B3F3O7S.C24H27B3F2O7S.C21H22B3F3O7S.C20H22B3F3O7S.C20H20B3F3O7S.C20H16B3F3O7S.C18H18B3F5O4.C16H16B3F3O7S.C16H16BF5O4.C15H15B3F2O7S.C14H14BF3O7S.C13H13BF2O7S/c41-9-19-1-22(12-44)29(15-47)26(4-19)36(53)60-25-7-32(61-37(54)27-5-20(10-42)2-23(13-45)30(27)16-48)35(39(56)63-34(40(50,51)52)18-64(57,58)59)33(8-25)62-38(55)28-6-21(11-43)3-24(14-46)31(28)17-49;31-8-15-1-19(11-34)25(13-36)24(2-15)29(42)47-22-5-16(27(40)48-26(30(37,38)39)14-49(43,44)45)4-21(7-22)46-28(41)23-6-18(10-33)17(9-32)3-20(23)12-35;25-8-12-3-15(9-26)17(10-27)16(4-12)19(33)39-22-5-11-1-13(6-22)18(14(2-11)7-22)20(34)38-21(23(28,29)30)24(31,32)40(35,36)37;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-2-3-15-16(20)4-1-5-17(15)22(31)37-21(24(28,29)30)12-38(33,34)35;25-9-13-7-14(10-26)19(11-27)18(8-13)23(32)36-20-6-5-17(15-3-1-2-4-16(15)20)22(31)37-21(24(28,29)30)12-38(33,34)35;1-13(24(28,29)37(32,33)34)35-21(31)22-5-15-2-16(6-22)8-23(7-15,12-22)36-20(30)18-4-14(9-25)3-17(10-26)19(18)11-27;22-6-10-1-13(7-23)16(8-24)15(2-10)20(29)33-17-5-11-3-12(17)4-14(11)19(28)34-18(21(25,26)27)9-35(30,31)32;3*21-7-11-5-13(8-22)16(9-23)15(6-11)19(28)32-14-3-1-12(2-4-14)18(27)33-17(20(24,25)26)10-34(29,30)31;1-17(22,23)16(18(24,25)26)30-14(27)3-2-4-29-15(28)12-6-10(7-19)5-11(8-20)13(12)9-21;17-5-9-3-10(6-18)12(7-19)11(4-9)15(24)28-2-1-14(23)29-13(16(20,21)22)8-30(25,26)27;1-15(18,19)14(16(20,21)22)26-12(23)3-2-8-25-13(24)11-6-4-10(9-17)5-7-11;1-8(15(19,20)28(23,24)25)27-13(21)7-26-14(22)11-3-9(4-16)2-10(5-17)12(11)6-18;15-7-9-2-1-3-10(6-9)13(20)24-5-4-12(19)25-11(14(16,17)18)8-26(21,22)23;1-8(13(15,16)24(19,20)21)23-11(17)7-22-12(18)10-4-2-3-9(5-10)6-14/h1-8,34H,9-18H2,(H,57,58,59);1-7,26H,8-14H2,(H,43,44,45);3-4,11,13-14,18,21H,1-2,5-10H2,(H,35,36,37);2*1-8,21H,9-12H2,(H,33,34,35);3-4,13,15-16H,2,5-12H2,1H3,(H,32,33,34);1-2,11-12,14,17-18H,3-9H2,(H,30,31,32);5-6,12,14,17H,1-4,7-10H2,(H,29,30,31);1,3,5-6,12,14,17H,2,4,7-10H2,(H,29,30,31);1-6,17H,7-10H2,(H,29,30,31);5-6,16H,2-4,7-9H2,1H3;3-4,13H,1-2,5-8H2,(H,25,26,27);4-7,14H,2-3,8-9H2,1H3;2-3,8H,4-7H2,1H3,(H,23,24,25);1-3,6,11H,4-5,7-8H2,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,19,20,21)/p-14.
What are the key properties of CID 157279891?
CID 157279891 has a molecular weight of 8133.25 g/mol, XLogP of 27.39, 157 rotatable bonds, 0 hydrogen bond donors, and 112 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157279891 is sourced from PubChem (CID 157279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).