CID 158966204

C226H295Cl6N15O31S6 — CID 158966204

About CID 158966204

CID 158966204 (PubChem CID 158966204) has the molecular formula C226H295Cl6N15O31S6 and a molecular weight of 4123.04 g/mol.

Molecular Properties

• Compound Name: CID 158966204
• PubChem CID: 158966204
• Molecular Formula: C226H295Cl6N15O31S6
• Molecular Weight: 4123.04 g/mol
• Exact Mass: 4116.84
• IUPAC Name: —
• SMILES: C.C.C.C.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@@](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.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.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
• InChI: InChI=1S/3C38H46ClN3O5S.C37H49ClN2O5S.C36H47ClN2O6S.C35H45ClN2O5S.4CH4/c3*1-25-7-5-17-38(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;;;;/h3*3-4,9,11-12,14-15,18-20,25-26,29,33,44H,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);4*1H4/t2*25-,26+,29-,33+,37-,38+;25-,26+,29-,33+,37-,38-;24-,25+,28-,32+,36-,37-,46?;23-,24+,27-,31+,35-,36+;23-,24+,27-,30+,34-,44?;;;;/m000000..../s1
• InChIKey: JNFSQMCYACKPRG-QYGLHAMGSA-N
• XLogP: 40.84
• TPSA: 612.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 12
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4123.04
LogP ≤ 5	40.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of CID 158966204?

The IUPAC name of CID 158966204 (CID 158966204) is not available.

What is the SMILES notation for CID 158966204?

The canonical SMILES for CID 158966204 is C.C.C.C.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@@](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.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.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.

What is the InChIKey of CID 158966204?

The InChIKey is JNFSQMCYACKPRG-QYGLHAMGSA-N. The full InChI is InChI=1S/3C38H46ClN3O5S.C37H49ClN2O5S.C36H47ClN2O6S.C35H45ClN2O5S.4CH4/c3*1-25-7-5-17-38(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;;;;/h3*3-4,9,11-12,14-15,18-20,25-26,29,33,44H,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);4*1H4/t2*25-,26+,29-,33+,37-,38+;25-,26+,29-,33+,37-,38-;24-,25+,28-,32+,36-,37-,46?;23-,24+,27-,31+,35-,36+;23-,24+,27-,30+,34-,44?;;;;/m000000..../s1.

What are the key properties of CID 158966204?

CID 158966204 has a molecular weight of 4123.04 g/mol, XLogP of 40.84, 12 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158966204 is sourced from PubChem (CID 158966204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).