CID 157177008

C159H145B24F26O57S9-9 — CID 157177008

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OCCS(=O)(=O)[O-])cc1.[B]Cc1ccc(COC(=O)C2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)cc1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OCCS(=O)(=O)[O-].[B]Cc1ccccc1OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H29B9F2O11S.C25H24B6O9S.C18H23BO7S.C16H21BO7S.C15H19BO7S.C13H11B3F6O4S.3C11H9BF6O4S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31;19-11-13-1-3-14(4-2-13)12-26-18(21)16-7-5-15(6-8-16)17(20)25-9-10-27(22,23)24;17-12-14-6-4-13(5-7-14)8-9-23-15(18)2-1-3-16(19)24-10-11-25(20,21)22;16-10-12-4-1-2-5-13(12)11-23-15(18)7-3-6-14(17)22-8-9-24(19,20)21;14-3-7-1-8(4-15)10(9(2-7)5-16)26-11(12(17,18)19,13(20,21)22)6-27(23,24)25;12-5-7-1-3-8(4-2-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-3-1-2-4-8(7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-8H,9-18H2,(H,55,56,57);4-7H,2-3,8-13H2,1H3,(H,35,36,37);1-4,15-16H,5-12H2,(H,22,23,24);4-7H,1-3,8-12H2,(H,20,21,22);1-2,4-5H,3,6-11H2,(H,19,20,21);1-2H,3-6H2,(H,23,24,25);3*1-4H,5-6H2,(H,19,20,21)/p-9
InChIKeyJMRBPYOSSZIWEB-UHFFFAOYSA-E
MW4009.89 g/mol
LogP11.52
Rot. Bonds84

About CID 157177008

CID 157177008 (PubChem CID 157177008) has the molecular formula C159H145B24F26O57S9-9 and a molecular weight of 4009.89 g/mol.

Molecular Properties

Compound NameCID 157177008
PubChem CID157177008
Molecular FormulaC159H145B24F26O57S9-9
Molecular Weight4009.89 g/mol
Exact Mass4011.78
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OCCS(=O)(=O)[O-])cc1.[B]Cc1ccc(COC(=O)C2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)cc1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OCCS(=O)(=O)[O-].[B]Cc1ccccc1OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C39H29B9F2O11S.C25H24B6O9S.C18H23BO7S.C16H21BO7S.C15H19BO7S.C13H11B3F6O4S.3C11H9BF6O4S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31;19-11-13-1-3-14(4-2-13)12-26-18(21)16-7-5-15(6-8-16)17(20)25-9-10-27(22,23)24;17-12-14-6-4-13(5-7-14)8-9-23-15(18)2-1-3-16(19)24-10-11-25(20,21)22;16-10-12-4-1-2-5-13(12)11-23-15(18)7-3-6-14(17)22-8-9-24(19,20)21;14-3-7-1-8(4-15)10(9(2-7)5-16)26-11(12(17,18)19,13(20,21)22)6-27(23,24)25;12-5-7-1-3-8(4-2-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-3-1-2-4-8(7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-8H,9-18H2,(H,55,56,57);4-7H,2-3,8-13H2,1H3,(H,35,36,37);1-4,15-16H,5-12H2,(H,22,23,24);4-7H,1-3,8-12H2,(H,20,21,22);1-2,4-5H,3,6-11H2,(H,19,20,21);1-2H,3-6H2,(H,23,24,25);3*1-4H,5-6H2,(H,19,20,21)/p-9
InChIKeyJMRBPYOSSZIWEB-UHFFFAOYSA-E
XLogP11.52
TPSA893.62 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds84
Heavy Atoms275
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004009.89
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

Analyze CID 157177008 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157177008?
The IUPAC name of CID 157177008 (CID 157177008) is not available.
What is the SMILES notation for CID 157177008?
The canonical SMILES for CID 157177008 is [B]Cc1cc(C[B])c(OC(=O)C(C)(C(=O)OCCS(=O)(=O)[O-])C(=O)Oc2c(C[B])cc(C[B])cc2C[B])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)c2cc(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])c(C(=O)Oc3c(C[B])cc(C[B])cc3C[B])cc2C(=O)OCC(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C[B])c1.[B]Cc1ccc(CCOC(=O)CCCC(=O)OCCS(=O)(=O)[O-])cc1.[B]Cc1ccc(COC(=O)C2CCC(C(=O)OCCS(=O)(=O)[O-])CC2)cc1.[B]Cc1ccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1.[B]Cc1ccccc1COC(=O)CCCC(=O)OCCS(=O)(=O)[O-].[B]Cc1ccccc1OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of CID 157177008?
The InChIKey is JMRBPYOSSZIWEB-UHFFFAOYSA-E. The full InChI is InChI=1S/C39H29B9F2O11S.C25H24B6O9S.C18H23BO7S.C16H21BO7S.C15H19BO7S.C13H11B3F6O4S.3C11H9BF6O4S/c40-9-19-1-22(12-43)32(23(2-19)13-44)59-36(52)29-8-31(38(54)61-34-26(16-47)5-21(11-42)6-27(34)17-48)30(7-28(29)35(51)58-18-39(49,50)62(55,56)57)37(53)60-33-24(14-45)3-20(10-41)4-25(33)15-46;1-25(22(32)38-2-3-41(35,36)37,23(33)39-20-16(10-28)4-14(8-26)5-17(20)11-29)24(34)40-21-18(12-30)6-15(9-27)7-19(21)13-31;19-11-13-1-3-14(4-2-13)12-26-18(21)16-7-5-15(6-8-16)17(20)25-9-10-27(22,23)24;17-12-14-6-4-13(5-7-14)8-9-23-15(18)2-1-3-16(19)24-10-11-25(20,21)22;16-10-12-4-1-2-5-13(12)11-23-15(18)7-3-6-14(17)22-8-9-24(19,20)21;14-3-7-1-8(4-15)10(9(2-7)5-16)26-11(12(17,18)19,13(20,21)22)6-27(23,24)25;12-5-7-1-3-8(4-2-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-2-1-3-8(4-7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21;12-5-7-3-1-2-4-8(7)22-9(10(13,14)15,11(16,17)18)6-23(19,20)21/h1-8H,9-18H2,(H,55,56,57);4-7H,2-3,8-13H2,1H3,(H,35,36,37);1-4,15-16H,5-12H2,(H,22,23,24);4-7H,1-3,8-12H2,(H,20,21,22);1-2,4-5H,3,6-11H2,(H,19,20,21);1-2H,3-6H2,(H,23,24,25);3*1-4H,5-6H2,(H,19,20,21)/p-9.
What are the key properties of CID 157177008?
CID 157177008 has a molecular weight of 4009.89 g/mol, XLogP of 11.52, 84 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157177008 is sourced from PubChem (CID 157177008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).