C61H97FIN7O15 — CID 89243691
(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 89243691) has the molecular formula C61H97FIN7O15 and a molecular weight of 1314.38 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.
| Compound Name | (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione |
|---|---|
| PubChem CID | 89243691 |
| Molecular Formula | C61H97FIN7O15 |
| Molecular Weight | 1314.38 g/mol |
| Exact Mass | 1313.61 |
| IUPAC Name | (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-(4-morpholin-4-ylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2S,4S,6S)-2-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-morpholin-4-ylpropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione |
| SMILES | CO[C@H](c1ccc(N2CCOCC2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@]4(O)C[C@@](C)(OC)C[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@]4(C)OC(=O)N(CCCN5CCOCC5)[C@@H]4[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)O[C@H](C)C2)nn1 |
| InChI | InChI=1S/C61H97FIN7O15/c1-38-33-59(8,77-13)54(81-49-32-47(31-39(2)80-49)66(10)22-19-45-36-70(65-64-45)48(35-62)52(75-11)44-15-17-46(18-16-44)68-25-29-79-30-26-68)42(5)51(84-61(74)37-58(7,76-12)34-40(3)83-61)43(6)55(72)82-56(63)60(9)53(41(4)50(38)71)69(57(73)85-60)21-14-20-67-23-27-78-28-24-67/h15-18,36,38-43,47-49,51-54,56,74H,14,19-35,37H2,1-13H3/t38-,39-,40+,41+,42+,43-,47+,48-,49+,51+,52-,53-,54-,56+,58+,59-,60+,61+/m1/s1 |
| InChIKey | PJECAOUXJZIYTK-OSRQEEIKSA-N |
| XLogP | 6.93 |
| TPSA | 216.64 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 85 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1314.38 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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