CID 162127210

C155H203Cl4N15O17S4 — CID 162127210

About CID 162127210

CID 162127210 (PubChem CID 162127210) has the molecular formula C155H203Cl4N15O17S4 and a molecular weight of 2818.50 g/mol.

Molecular Properties

• Compound Name: CID 162127210
• PubChem CID: 162127210
• Molecular Formula: C155H203Cl4N15O17S4
• Molecular Weight: 2818.50 g/mol
• Exact Mass: 2814.31
• IUPAC Name: —
• SMILES: 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)CN1CCN(C)C[C@H]1CO2)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)CN1CCN(C)C[C@H]1CO2)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)CNCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@]2(CN3CCN(C)C[C@@H]3CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C40H53ClN4O4S.C39H51ClN4O5S.C36H46ClN3O4S/c2*1-27-7-5-16-40(25-44-18-17-43(3)22-33(44)23-49-40)35-12-9-31(35)21-45-24-39(15-6-8-29-19-32(41)11-13-34(29)39)26-48-37-14-10-30(20-36(37)45)38(46)42-50(4,47)28(27)2;1-26-6-4-15-39(24-43-17-16-42(3)21-32(43)22-49-39)34-11-8-30(34)20-44-23-38(14-5-7-28-18-31(40)10-12-33(28)38)25-48-36-13-9-29(19-35(36)44)37(45)41-50(46,47)27(26)2;1-24-6-4-15-36(21-38-16-17-44-36)31-11-8-28(31)20-40-22-35(14-5-7-26-18-29(37)10-12-30(26)35)23-43-33-13-9-27(19-32(33)40)34(41)39-45(3,42)25(24)2/h2*5,10-11,13-14,16,19-20,27-28,31,33,35H,4,6-9,12,15,17-18,21-26H2,1-3H3,(H,42,46,47);4,9-10,12-13,15,18-19,26-27,30,32,34H,5-8,11,14,16-17,20-25H2,1-3H3,(H,41,45);4,9-10,12-13,15,18-19,24-25,28,31,38H,3,5-8,11,14,16-17,20-23H2,1-2H3,(H,39,41,42)/b2*16-5+;2*15-4+/t2*27-,28+,31-,33-,35+,39-,40-,50?;26-,27+,30-,32+,34+,38-,39-;24-,25+,28-,31+,35-,36-,45?/m0000/s1
• InChIKey: ZIEQUNIVOJMVIE-TVYAMZPSSA-N
• XLogP: 21.95
• TPSA: 320.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2818.50
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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 162127210?

The IUPAC name of CID 162127210 (CID 162127210) is not available.

What is the SMILES notation for CID 162127210?

The canonical SMILES for CID 162127210 is 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)CN1CCN(C)C[C@H]1CO2)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)CN1CCN(C)C[C@H]1CO2)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)CNCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)C/C=C/[C@]2(CN3CCN(C)C[C@@H]3CO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of CID 162127210?

The InChIKey is ZIEQUNIVOJMVIE-TVYAMZPSSA-N. The full InChI is InChI=1S/2C40H53ClN4O4S.C39H51ClN4O5S.C36H46ClN3O4S/c2*1-27-7-5-16-40(25-44-18-17-43(3)22-33(44)23-49-40)35-12-9-31(35)21-45-24-39(15-6-8-29-19-32(41)11-13-34(29)39)26-48-37-14-10-30(20-36(37)45)38(46)42-50(4,47)28(27)2;1-26-6-4-15-39(24-43-17-16-42(3)21-32(43)22-49-39)34-11-8-30(34)20-44-23-38(14-5-7-28-18-31(40)10-12-33(28)38)25-48-36-13-9-29(19-35(36)44)37(45)41-50(46,47)27(26)2;1-24-6-4-15-36(21-38-16-17-44-36)31-11-8-28(31)20-40-22-35(14-5-7-26-18-29(37)10-12-30(26)35)23-43-33-13-9-27(19-32(33)40)34(41)39-45(3,42)25(24)2/h2*5,10-11,13-14,16,19-20,27-28,31,33,35H,4,6-9,12,15,17-18,21-26H2,1-3H3,(H,42,46,47);4,9-10,12-13,15,18-19,26-27,30,32,34H,5-8,11,14,16-17,20-25H2,1-3H3,(H,41,45);4,9-10,12-13,15,18-19,24-25,28,31,38H,3,5-8,11,14,16-17,20-23H2,1-2H3,(H,39,41,42)/b2*16-5+;2*15-4+/t2*27-,28+,31-,33-,35+,39-,40-,50?;26-,27+,30-,32+,34+,38-,39-;24-,25+,28-,31+,35-,36-,45?/m0000/s1.

What are the key properties of CID 162127210?

CID 162127210 has a molecular weight of 2818.50 g/mol, XLogP of 21.95, 0 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162127210 is sourced from PubChem (CID 162127210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).