CID 157393640

C114H110B20F20O47S8-8 — CID 157393640

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCCC(=O)OC(C)C(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(C[B])c1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C18H21B3F2O7S.C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H15B3F2O7S.C12H12B3F3O4S.2C10H10BF3O4S/c1-11(18(22,23)31(26,27)28)29-15(24)4-2-3-5-16(25)30-17-13(9-20)6-12(8-19)7-14(17)10-21;18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)27-13(22)3-12(21)26-11(15(19)20)7-28(23,24)25;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h6-7,11H,2-5,8-10H2,1H3,(H,26,27,28);4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11,15H,3-7H2,(H,23,24,25);1-2,10H,3-6H2,(H,19,20,21);2*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;;3-2+;;;;
InChIKeyRNJMJJCGKLUUQZ-ALLNPKAGSA-F
MW3084.82 g/mol
LogP5.36
Rot. Bonds69

About CID 157393640

CID 157393640 (PubChem CID 157393640) has the molecular formula C114H110B20F20O47S8-8 and a molecular weight of 3084.82 g/mol.

Molecular Properties

Compound NameCID 157393640
PubChem CID157393640
Molecular FormulaC114H110B20F20O47S8-8
Molecular Weight3084.82 g/mol
Exact Mass3086.56
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCCC(=O)OC(C)C(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(C[B])c1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C18H21B3F2O7S.C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H15B3F2O7S.C12H12B3F3O4S.2C10H10BF3O4S/c1-11(18(22,23)31(26,27)28)29-15(24)4-2-3-5-16(25)30-17-13(9-20)6-12(8-19)7-14(17)10-21;18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)27-13(22)3-12(21)26-11(15(19)20)7-28(23,24)25;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h6-7,11H,2-5,8-10H2,1H3,(H,26,27,28);4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11,15H,3-7H2,(H,23,24,25);1-2,10H,3-6H2,(H,19,20,21);2*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;;3-2+;;;;
InChIKeyRNJMJJCGKLUUQZ-ALLNPKAGSA-F
XLogP5.36
TPSA748.29 Ų
H-Bond Donors
H-Bond Acceptors47
Rotatable Bonds69
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003084.82
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 157393640 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 157393640?
The IUPAC name of CID 157393640 (CID 157393640) is not available.
What is the SMILES notation for CID 157393640?
The canonical SMILES for CID 157393640 is [B]Cc1cc(C[B])c(OC(=O)/C=C/C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CC(=O)OC(CS(=O)(=O)[O-])C(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(C[B])c1.[B]Cc1cc(C[B])c(OC(=O)CCCCC(=O)OC(C)C(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(C[B])c1.[B]Cc1cccc(OC(CS(=O)(=O)[O-])C(F)(F)F)c1.[B]Cc1ccccc1OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of CID 157393640?
The InChIKey is RNJMJJCGKLUUQZ-ALLNPKAGSA-F. The full InChI is InChI=1S/C18H21B3F2O7S.C17H18B3F3O7S.C16H17B3F2O7S.C16H15B3F2O7S.C15H15B3F2O7S.C12H12B3F3O4S.2C10H10BF3O4S/c1-11(18(22,23)31(26,27)28)29-15(24)4-2-3-5-16(25)30-17-13(9-20)6-12(8-19)7-14(17)10-21;18-6-10-4-11(7-19)16(12(5-10)8-20)30-15(25)3-1-2-14(24)29-13(17(21,22)23)9-31(26,27)28;2*1-9(16(20,21)29(24,25)26)27-13(22)2-3-14(23)28-15-11(7-18)4-10(6-17)5-12(15)8-19;16-4-8-1-9(5-17)14(10(2-8)6-18)27-13(22)3-12(21)26-11(15(19)20)7-28(23,24)25;13-3-7-1-8(4-14)11(9(2-7)5-15)22-10(12(16,17)18)6-23(19,20)21;11-5-7-2-1-3-8(4-7)18-9(10(12,13)14)6-19(15,16)17;11-5-7-3-1-2-4-8(7)18-9(10(12,13)14)6-19(15,16)17/h6-7,11H,2-5,8-10H2,1H3,(H,26,27,28);4-5,13H,1-3,6-9H2,(H,26,27,28);4-5,9H,2-3,6-8H2,1H3,(H,24,25,26);2-5,9H,6-8H2,1H3,(H,24,25,26);1-2,11,15H,3-7H2,(H,23,24,25);1-2,10H,3-6H2,(H,19,20,21);2*1-4,9H,5-6H2,(H,15,16,17)/p-8/b;;;3-2+;;;;.
What are the key properties of CID 157393640?
CID 157393640 has a molecular weight of 3084.82 g/mol, XLogP of 5.36, 69 rotatable bonds, 0 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157393640 is sourced from PubChem (CID 157393640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).