C142H266O17 — CID 52930967
[(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate (PubChem CID 52930967) has the molecular formula C142H266O17 and a molecular weight of 2245.67 g/mol. Its IUPAC name is [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate.
| Compound Name | [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate |
|---|---|
| PubChem CID | 52930967 |
| Molecular Formula | C142H266O17 |
| Molecular Weight | 2245.67 g/mol |
| Exact Mass | 2244.00 |
| IUPAC Name | [(3S,5S,6R)-4-hydroxy-6-[(2R,3R,5R)-5-hydroxy-6-[[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxymethyl]-3-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylhexacos-2-enoyl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (E,4S,6S)-2,4,6-trimethylhexacos-2-enoate |
| SMILES | CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1[C@H](O)C(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC |
| InChI | InChI=1S/C142H266O17/c1-18-23-28-33-38-43-48-53-58-62-64-69-72-77-82-86-91-96-101-115(6)106-119(10)110-123(14)137(148)156-133-127(113-143)153-141(135(132(133)147)158-139(150)125(16)112-121(12)108-117(8)103-98-93-88-81-76-71-67-60-55-50-45-40-35-30-25-20-3)159-142-136(155-129(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)134(157-138(149)124(15)111-120(11)107-116(7)102-97-92-87-83-78-73-70-65-63-59-54-49-44-39-34-29-24-19-2)131(146)128(154-142)114-152-140(151)126(17)130(145)122(13)109-118(9)104-99-94-89-84-79-74-68-61-56-51-46-41-36-31-26-21-4/h110-112,115-122,126-128,130-136,141-143,145-147H,18-109,113-114H2,1-17H3/b123-110+,124-111+,125-112+/t115-,116-,117-,118-,119-,120-,121-,122-,126-,127?,128?,130-,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1 |
| InChIKey | WHVMODORIPKVMG-LHMDKCJUSA-N |
| XLogP | 41.27 |
| TPSA | 240.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 114 |
| Heavy Atoms | 159 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2245.67 |
| LogP ≤ 5 | 41.27 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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