CID 158438258

C119H109B21F10O39S6-4 — CID 158438258

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C44H41B9F2O10S.C34H34B6F2O8S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)66(60)61)62-39(59)40-17-41(63-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,64-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)65-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(34(41,42)51(46)47)48-30(45)31-6-20-7-32(15-31,49-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)50-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61);2-5,18,20H,6-17H2,1H3,(H,46,47);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-4
InChIKeyXSEBVFUBDKMCKE-UHFFFAOYSA-J
MW2772.58 g/mol
LogP3.47
Rot. Bonds51

About CID 158438258

CID 158438258 (PubChem CID 158438258) has the molecular formula C119H109B21F10O39S6-4 and a molecular weight of 2772.58 g/mol.

Molecular Properties

Compound NameCID 158438258
PubChem CID158438258
Molecular FormulaC119H109B21F10O39S6-4
Molecular Weight2772.58 g/mol
Exact Mass2774.67
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
InChIInChI=1S/C44H41B9F2O10S.C34H34B6F2O8S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)66(60)61)62-39(59)40-17-41(63-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,64-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)65-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(34(41,42)51(46)47)48-30(45)31-6-20-7-32(15-31,49-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)50-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61);2-5,18,20H,6-17H2,1H3,(H,46,47);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-4
InChIKeyXSEBVFUBDKMCKE-UHFFFAOYSA-J
XLogP3.47
TPSA579.93 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds51
Heavy Atoms195
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002772.58
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 158438258 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 158438258?
The IUPAC name of CID 158438258 (CID 158438258) is not available.
What is the SMILES notation for CID 158438258?
The canonical SMILES for CID 158438258 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OC(C)C(F)(F)S(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.
What is the InChIKey of CID 158438258?
The InChIKey is XSEBVFUBDKMCKE-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H41B9F2O10S.C34H34B6F2O8S.C21H20B3F3O10S2.C20H18B3F3O11S2/c1-23(44(54,55)66(60)61)62-39(59)40-17-41(63-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)20-42(18-40,64-37(57)31-7-25(9-46)5-29(13-50)33(31)15-52)22-43(19-40,21-41)65-38(58)35-27(11-48)3-2-26(10-47)34(35)16-53;1-18(34(41,42)51(46)47)48-30(45)31-6-20-7-32(15-31,49-28(43)24-5-19(9-35)4-23(12-38)25(24)13-39)17-33(8-20,16-31)50-29(44)27-22(11-37)3-2-21(10-36)26(27)14-40;22-4-8-1-9(5-23)13(6-24)10(2-8)19(28)36-16-11-3-12-17(16)37-39(33,34)18(12)15(11)20(29)35-14(21(25,26)27)7-38(30,31)32;21-3-7-1-8(4-22)10(5-23)9(2-7)18(27)36-14-13-12(17-16(35-13)15(14)37-39(17,32)33)19(28)34-11(20(24,25)26)6-38(29,30)31/h2-7,23H,8-22H2,1H3,(H,60,61);2-5,18,20H,6-17H2,1H3,(H,46,47);1-2,11-12,14-18H,3-7H2,(H,30,31,32);1-2,11-17H,3-6H2,(H,29,30,31)/p-4.
What are the key properties of CID 158438258?
CID 158438258 has a molecular weight of 2772.58 g/mol, XLogP of 3.47, 51 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158438258 is sourced from PubChem (CID 158438258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).