CID 157295995

C231H219B38F23O82S10-10 — CID 157295995

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S.2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35;23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41);2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28)/p-10
InChIKeyVBASNURHUGDMPB-UHFFFAOYSA-D
MW5475.69 g/mol
LogP10.65
Rot. Bonds110

About CID 157295995

CID 157295995 (PubChem CID 157295995) has the molecular formula C231H219B38F23O82S10-10 and a molecular weight of 5475.69 g/mol.

Molecular Properties

Compound NameCID 157295995
PubChem CID157295995
Molecular FormulaC231H219B38F23O82S10-10
Molecular Weight5475.69 g/mol
Exact Mass5479.34
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O
InChIInChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S.2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35;23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41);2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28)/p-10
InChIKeyVBASNURHUGDMPB-UHFFFAOYSA-D
XLogP10.65
TPSA1284.12 Ų
H-Bond Donors4
H-Bond Acceptors82
Rotatable Bonds110
Heavy Atoms384
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005475.69
LogP ≤ 510.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1082

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Frequently Asked Questions

What is the IUPAC name of CID 157295995?
The IUPAC name of CID 157295995 (CID 157295995) is not available.
What is the SMILES notation for CID 157295995?
The canonical SMILES for CID 157295995 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(C2)CC(OC(=O)C(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4CC2CC(C3)C4OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC2CC3OC(=O)C(F)(F)S(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)Oc2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)c1.[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(C)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2C[B])C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1C[B].[B]Cc1ccc(C[B])c(C(=O)OCC(CC)(COC(=O)c2c(C[B])ccc(C[B])c2O)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1O.
What is the InChIKey of CID 157295995?
The InChIKey is VBASNURHUGDMPB-UHFFFAOYSA-D. The full InChI is InChI=1S/C29H29B6F3O9S.C28H27B6F3O9S.C27H27B4F3O11S.C26H25B4F3O11S.2C22H23B3F2O7S.C22H24B3FO7S.C19H19B3F2O7S.C18H19B3F2O7S.C18H13B3F2O7S/c1-2-28(27(41)47-22(29(36,37)38)13-48(42,43)44,14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34)15-46-26(40)24-19(10-33)6-4-17(8-31)21(24)12-35;1-27(26(40)46-21(28(35,36)37)12-47(41,42)43,13-44-24(38)22-17(8-31)4-2-15(6-29)19(22)10-33)14-45-25(39)23-18(9-32)5-3-16(7-30)20(23)11-34;1-2-26(25(39)45-18(27(32,33)34)11-46(40,41)42,12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35)13-44-24(38)20-15(8-29)4-6-17(10-31)22(20)36;1-25(24(38)44-17(26(31,32)33)10-45(39,40)41,11-42-22(36)18-13(6-27)2-4-15(8-29)20(18)34)12-43-23(37)19-14(7-28)3-5-16(9-30)21(19)35;23-8-12-2-15(9-24)17(10-25)16(3-12)18(28)33-20-4-13-1-14(5-20)7-21(6-13,11-20)34-19(29)22(26,27)35(30,31)32;23-7-10-1-15(8-24)17(9-25)16(2-10)20(28)33-18-11-3-13-5-12(18)6-14(4-11)19(13)34-21(29)22(26,27)35(30,31)32;23-8-12-2-15(9-24)17(10-25)16(3-12)19(27)32-21-4-13-1-14(5-21)7-22(6-13,11-21)33-20(28)18(26)34(29,30)31;20-6-9-1-12(7-21)14(8-22)13(2-9)17(25)30-15-4-11-3-10(15)5-16(11)31-18(26)19(23,24)32(27,28)29;2*19-7-10-5-11(8-20)15(9-21)14(6-10)16(24)29-12-1-3-13(4-2-12)30-17(25)18(22,23)31(26,27)28/h3-6,22H,2,7-15H2,1H3,(H,42,43,44);2-5,21H,6-14H2,1H3,(H,41,42,43);3-6,18,35-36H,2,7-13H2,1H3,(H,40,41,42);2-5,17,34-35H,6-12H2,1H3,(H,39,40,41);2-3,13-14H,1,4-11H2,(H,30,31,32);1-2,11-14,18-19H,3-9H2,(H,30,31,32);2-3,13-14,18H,1,4-11H2,(H,29,30,31);1-2,10-11,15-16H,3-8H2,(H,27,28,29);5-6,12-13H,1-4,7-9H2,(H,26,27,28);1-6H,7-9H2,(H,26,27,28)/p-10.
What are the key properties of CID 157295995?
CID 157295995 has a molecular weight of 5475.69 g/mol, XLogP of 10.65, 110 rotatable bonds, 4 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157295995 is sourced from PubChem (CID 157295995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).