CID 157394835

C226H200B39F2O73S9-9 — CID 157394835

IUPAC—
SMILES[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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])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)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)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)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1
InChIInChI=1S/C39H31B9O11S.2C29H24B6O9S.C23H25B3F2O7S.2C23H19B3O7S.C21H21B3O9S.C20H23B3O7S.C19H23B3O7S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;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;24-8-13-3-16(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;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-10H,1-2,11-19H2,(H,53,54,55);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);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,1-2,5-8H2,(H,28,29,30);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-9
InChIKeyZQNGCCICKNIPLK-UHFFFAOYSA-E
MW4832.28 g/mol
LogP7.96
Rot. Bonds101

About CID 157394835

CID 157394835 (PubChem CID 157394835) has the molecular formula C226H200B39F2O73S9-9 and a molecular weight of 4832.28 g/mol.

Molecular Properties

Compound NameCID 157394835
PubChem CID157394835
Molecular FormulaC226H200B39F2O73S9-9
Molecular Weight4832.28 g/mol
Exact Mass4836.31
IUPAC Name—
SMILES[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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])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)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)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)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1
InChIInChI=1S/C39H31B9O11S.2C29H24B6O9S.C23H25B3F2O7S.2C23H19B3O7S.C21H21B3O9S.C20H23B3O7S.C19H23B3O7S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;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;24-8-13-3-16(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;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-10H,1-2,11-19H2,(H,53,54,55);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);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,1-2,5-8H2,(H,28,29,30);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-9
InChIKeyZQNGCCICKNIPLK-UHFFFAOYSA-E
XLogP7.96
TPSA1119.70 Ų
H-Bond Donors
H-Bond Acceptors73
Rotatable Bonds101
Heavy Atoms349
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004832.28
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1073

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Frequently Asked Questions

What is the IUPAC name of CID 157394835?
The IUPAC name of CID 157394835 (CID 157394835) is not available.
What is the SMILES notation for CID 157394835?
The canonical SMILES for CID 157394835 is [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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])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)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)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)Oc2cccc3c(C(=O)OCCS(=O)(=O)[O-])cccc23)c1.
What is the InChIKey of CID 157394835?
The InChIKey is ZQNGCCICKNIPLK-UHFFFAOYSA-E. The full InChI is InChI=1S/C39H31B9O11S.2C29H24B6O9S.C23H25B3F2O7S.2C23H19B3O7S.C21H21B3O9S.C20H23B3O7S.C19H23B3O7S/c40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;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;24-8-13-3-16(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;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/h3-10H,1-2,11-19H2,(H,53,54,55);3-9H,1-2,10-15H2,(H,39,40,41);1-2,5-9H,3-4,10-15H2,(H,39,40,41);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,1-2,5-8H2,(H,28,29,30);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-9.
What are the key properties of CID 157394835?
CID 157394835 has a molecular weight of 4832.28 g/mol, XLogP of 7.96, 101 rotatable bonds, 0 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157394835 is sourced from PubChem (CID 157394835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).