CID 158468061

C142H180Cl4N8O20S4 — CID 158468061

About CID 158468061

CID 158468061 (PubChem CID 158468061) has the molecular formula C142H180Cl4N8O20S4 and a molecular weight of 2589.12 g/mol.

Molecular Properties

• Compound Name: CID 158468061
• PubChem CID: 158468061
• Molecular Formula: C142H180Cl4N8O20S4
• Molecular Weight: 2589.12 g/mol
• Exact Mass: 2585.10
• IUPAC Name: —
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CCC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@]2(/C=C/C[C@H](C)[C@H]1C)COCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCC[C@]1(O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@]2(COCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H45ClN2O5S.C36H47ClN2O4S.C35H43ClN2O6S.C35H45ClN2O5S/c1-24-6-4-15-36(23-42-16-17-44-36)31-11-8-28(31)20-39-21-35(14-5-7-26-18-29(37)10-12-30(26)35)22-43-33-13-9-27(19-32(33)39)34(40)38-45(3,41)25(24)2;1-5-16-36(41)18-6-8-24(2)25(3)44(4,42)38-34(40)27-11-15-33-32(20-27)39(21-28-10-13-31(28)36)22-35(23-43-33)17-7-9-26-19-29(37)12-14-30(26)35;1-23-5-3-14-35(22-42-15-16-44-35)30-10-7-27(30)19-38-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-43-32-12-8-26(18-31(32)38)33(39)37-45(40,41)24(23)2;1-4-15-35(40)17-5-7-23(2)24(3)44(41,42)37-33(39)26-10-14-32-31(19-26)38(20-27-9-12-30(27)35)21-34(22-43-32)16-6-8-25-18-28(36)11-13-29(25)34/h4,9-10,12-13,15,18-19,24-25,28,31H,3,5-8,11,14,16-17,20-23H2,1-2H3,(H,38,40,41);6,11-12,14-15,18-20,24-25,28,31,41H,4-5,7-10,13,16-17,21-23H2,1-3H3,(H,38,40,42);3,8-9,11-12,14,17-18,23-24,27,30H,4-7,10,13,15-16,19-22H2,1-2H3,(H,37,39);5,10-11,13-14,17-19,23-24,27,30,40H,4,6-9,12,15-16,20-22H2,1-3H3,(H,37,39)/b15-4+;18-6+;14-3+;17-5+/t24-,25+,28-,31+,35-,36-,45?;24-,25+,28-,31+,35-,36+,44?;23-,24+,27-,30+,34-,35+;23-,24+,27-,30+,34-,35-/m0000/s1
• InChIKey: HFZTVTIEJHEQHP-SYKHVSQHSA-N
• XLogP: 24.77
• TPSA: 346.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2589.12
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158468061?

The IUPAC name of CID 158468061 (CID 158468061) is not available.

What is the SMILES notation for CID 158468061?

The canonical SMILES for CID 158468061 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CCC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@]2(/C=C/C[C@H](C)[C@H]1C)COCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCC[C@]1(O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@@]2(COCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 158468061?

The InChIKey is HFZTVTIEJHEQHP-SYKHVSQHSA-N. The full InChI is InChI=1S/C36H45ClN2O5S.C36H47ClN2O4S.C35H43ClN2O6S.C35H45ClN2O5S/c1-24-6-4-15-36(23-42-16-17-44-36)31-11-8-28(31)20-39-21-35(14-5-7-26-18-29(37)10-12-30(26)35)22-43-33-13-9-27(19-32(33)39)34(40)38-45(3,41)25(24)2;1-5-16-36(41)18-6-8-24(2)25(3)44(4,42)38-34(40)27-11-15-33-32(20-27)39(21-28-10-13-31(28)36)22-35(23-43-33)17-7-9-26-19-29(37)12-14-30(26)35;1-23-5-3-14-35(22-42-15-16-44-35)30-10-7-27(30)19-38-20-34(13-4-6-25-17-28(36)9-11-29(25)34)21-43-32-12-8-26(18-31(32)38)33(39)37-45(40,41)24(23)2;1-4-15-35(40)17-5-7-23(2)24(3)44(41,42)37-33(39)26-10-14-32-31(19-26)38(20-27-9-12-30(27)35)21-34(22-43-32)16-6-8-25-18-28(36)11-13-29(25)34/h4,9-10,12-13,15,18-19,24-25,28,31H,3,5-8,11,14,16-17,20-23H2,1-2H3,(H,38,40,41);6,11-12,14-15,18-20,24-25,28,31,41H,4-5,7-10,13,16-17,21-23H2,1-3H3,(H,38,40,42);3,8-9,11-12,14,17-18,23-24,27,30H,4-7,10,13,15-16,19-22H2,1-2H3,(H,37,39);5,10-11,13-14,17-19,23-24,27,30,40H,4,6-9,12,15-16,20-22H2,1-3H3,(H,37,39)/b15-4+;18-6+;14-3+;17-5+/t24-,25+,28-,31+,35-,36-,45?;24-,25+,28-,31+,35-,36+,44?;23-,24+,27-,30+,34-,35+;23-,24+,27-,30+,34-,35-/m0000/s1.

What are the key properties of CID 158468061?

CID 158468061 has a molecular weight of 2589.12 g/mol, XLogP of 24.77, 4 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158468061 is sourced from PubChem (CID 158468061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).