C53H85FI2N6O13 — CID 89372162
(2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[[(Z)-4-[amino-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]amino]-3-(iodoamino)but-3-enyl]-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89372162) has the molecular formula C53H85FI2N6O13 and a molecular weight of 1287.10 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[[(Z)-4-[amino-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]amino]-3-(iodoamino)but-3-enyl]-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.
| Compound Name | (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[[(Z)-4-[amino-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]amino]-3-(iodoamino)but-3-enyl]-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one |
|---|---|
| PubChem CID | 89372162 |
| Molecular Formula | C53H85FI2N6O13 |
| Molecular Weight | 1287.10 g/mol |
| Exact Mass | 1286.42 |
| IUPAC Name | (2R,3S,4R,5R,8R,10R,11R,13S,14R)-11-[(2S,4S,6R)-4-[[(Z)-4-[amino-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]amino]-3-(iodoamino)but-3-enyl]-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one |
| SMILES | CO[C@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)[C@@H](CF)N(N)/C=C(/CCN(C)[C@@H]1C[C@H](O[C@@H]2C[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C1)NI |
| InChI | InChI=1S/C53H85FI2N6O13/c1-30-24-51(6,67)42(23-41(73-45-25-52(7,70-12)48(65)34(5)72-45)32(3)49(66)75-50(55)53(8,68)47(64)33(4)61(10)28-30)74-44-22-39(21-31(2)71-44)60(9)20-19-38(59-56)29-62(57)40(26-54)46(69-11)36-15-13-35(14-16-36)37-17-18-43(63)58-27-37/h13-18,27,29-34,39-42,44-48,50,59,64-65,67-68H,19-26,28,57H2,1-12H3,(H,58,63)/b38-29-/t30-,31-,32-,33-,34+,39+,40-,41+,42-,44+,45+,46-,47-,48+,50+,51-,52-,53+/m1/s1 |
| InChIKey | LSELCYLTYMKCGU-LCKURIJVSA-N |
| XLogP | 5.46 |
| TPSA | 243.23 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 75 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1287.10 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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