CID 160751533

C181H230Cl5N11O27S5 — CID 160751533

About CID 160751533

CID 160751533 (PubChem CID 160751533) has the molecular formula C181H230Cl5N11O27S5 and a molecular weight of 3329.48 g/mol.

Molecular Properties

• Compound Name: CID 160751533
• PubChem CID: 160751533
• Molecular Formula: C181H230Cl5N11O27S5
• Molecular Weight: 3329.48 g/mol
• Exact Mass: 3324.40
• IUPAC Name: —
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C2(CCC[C@H](C)[C@H]1C)OCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C)(O)/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@@](O)(CC(=O)CC)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCC(=O)C[C@]1(O)CCC[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)CCC[C@@](O)(Cc2ccccn2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.O=C=O
• InChI: InChI=1S/C38H46ClN3O5S.C37H49ClN2O5S.C36H47ClN2O6S.C35H45ClN2O5S.C34H43ClN2O4S.CO2/c1-25-7-5-17-38(44,21-31-9-3-4-18-40-31)33-13-10-29(33)22-42-23-37(16-6-8-27-19-30(39)12-14-32(27)37)24-47-35-15-11-28(20-34(35)42)36(43)41-48(45,46)26(25)2;1-5-30(41)20-37(43)17-6-8-24(2)25(3)46(4,44)39-35(42)27-11-15-34-33(19-27)40(21-28-10-13-32(28)37)22-36(23-45-34)16-7-9-26-18-29(38)12-14-31(26)36;1-4-29(40)19-36(42)16-5-7-23(2)24(3)46(43,44)38-34(41)26-10-14-33-32(18-26)39(20-27-9-12-31(27)36)21-35(22-45-33)15-6-8-25-17-28(37)11-13-30(25)35;1-23-6-4-15-35(42-16-17-43-35)30-11-8-27(30)20-38-21-34(14-5-7-25-18-28(36)10-12-29(25)34)22-41-32-13-9-26(19-31(32)38)33(39)37-44(3,40)24(23)2;1-22-7-5-15-33(3,39)28-12-9-26(28)19-37-20-34(16-6-8-24-17-27(35)11-13-29(24)34)21-41-31-14-10-25(18-30(31)37)32(38)36-42(4,40)23(22)2;2-1-3/h3-4,9,11-12,14-15,18-20,25-26,29,33,44H,5-8,10,13,16-17,21-24H2,1-2H3,(H,41,43);11-12,14-15,18-19,24-25,28,32,43H,4-10,13,16-17,20-23H2,1-3H3,(H,39,42,44);10-11,13-14,17-18,23-24,27,31,42H,4-9,12,15-16,19-22H2,1-3H3,(H,38,41);9-10,12-13,18-19,23-24,27,30H,3-8,11,14-17,20-22H2,1-2H3,(H,37,39,40);5,10-11,13-15,17-18,22-23,26,28,39H,4,6-9,12,16,19-21H2,1-3H3,(H,36,38,40);/b;;;;15-5+;/t25-,26+,29-,33+,37-,38+;24-,25+,28-,32+,36-,37-,46?;23-,24+,27-,31+,35-,36+;23-,24+,27-,30+,34-,44?;22-,23+,26-,28+,33-,34-,42?;/m00000./s1
• InChIKey: RWWRWMLIUBIQKS-ZLVIWERQSA-N
• XLogP: 30.70
• TPSA: 507.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 8
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3329.48
LogP ≤ 5	30.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of CID 160751533?

The IUPAC name of CID 160751533 (CID 160751533) is not available.

What is the SMILES notation for CID 160751533?

The canonical SMILES for CID 160751533 is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C2(CCC[C@H](C)[C@H]1C)OCCO2)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C)(O)/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@@](O)(CC(=O)CC)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCC(=O)C[C@]1(O)CCC[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)CCC[C@@](O)(Cc2ccccn2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.O=C=O.

What is the InChIKey of CID 160751533?

The InChIKey is RWWRWMLIUBIQKS-ZLVIWERQSA-N. The full InChI is InChI=1S/C38H46ClN3O5S.C37H49ClN2O5S.C36H47ClN2O6S.C35H45ClN2O5S.C34H43ClN2O4S.CO2/c1-25-7-5-17-38(44,21-31-9-3-4-18-40-31)33-13-10-29(33)22-42-23-37(16-6-8-27-19-30(39)12-14-32(27)37)24-47-35-15-11-28(20-34(35)42)36(43)41-48(45,46)26(25)2;1-5-30(41)20-37(43)17-6-8-24(2)25(3)46(4,44)39-35(42)27-11-15-34-33(19-27)40(21-28-10-13-32(28)37)22-36(23-45-34)16-7-9-26-18-29(38)12-14-31(26)36;1-4-29(40)19-36(42)16-5-7-23(2)24(3)46(43,44)38-34(41)26-10-14-33-32(18-26)39(20-27-9-12-31(27)36)21-35(22-45-33)15-6-8-25-17-28(37)11-13-30(25)35;1-23-6-4-15-35(42-16-17-43-35)30-11-8-27(30)20-38-21-34(14-5-7-25-18-28(36)10-12-29(25)34)22-41-32-13-9-26(19-31(32)38)33(39)37-44(3,40)24(23)2;1-22-7-5-15-33(3,39)28-12-9-26(28)19-37-20-34(16-6-8-24-17-27(35)11-13-29(24)34)21-41-31-14-10-25(18-30(31)37)32(38)36-42(4,40)23(22)2;2-1-3/h3-4,9,11-12,14-15,18-20,25-26,29,33,44H,5-8,10,13,16-17,21-24H2,1-2H3,(H,41,43);11-12,14-15,18-19,24-25,28,32,43H,4-10,13,16-17,20-23H2,1-3H3,(H,39,42,44);10-11,13-14,17-18,23-24,27,31,42H,4-9,12,15-16,19-22H2,1-3H3,(H,38,41);9-10,12-13,18-19,23-24,27,30H,3-8,11,14-17,20-22H2,1-2H3,(H,37,39,40);5,10-11,13-15,17-18,22-23,26,28,39H,4,6-9,12,16,19-21H2,1-3H3,(H,36,38,40);/b;;;;15-5+;/t25-,26+,29-,33+,37-,38+;24-,25+,28-,32+,36-,37-,46?;23-,24+,27-,31+,35-,36+;23-,24+,27-,30+,34-,44?;22-,23+,26-,28+,33-,34-,42?;/m00000./s1.

What are the key properties of CID 160751533?

CID 160751533 has a molecular weight of 3329.48 g/mol, XLogP of 30.70, 8 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160751533 is sourced from PubChem (CID 160751533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).