CID 158966204
C226H295Cl6N15O31S6 — CID 158966204
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESC.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
InChIInChI=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
InChIKeyJNFSQMCYACKPRG-QYGLHAMGSA-N
MW4123.04 g/mol
LogP40.84
Rot. Bonds12
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).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158966204 — identifiers, structure, computed properties (public domain)
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