C138H258O17 — CID 52930600
[(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 52930600) has the molecular formula C138H258O17 and a molecular weight of 2189.57 g/mol. Its IUPAC name is [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 | [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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 | 52930600 |
| Molecular Formula | C138H258O17 |
| Molecular Weight | 2189.57 g/mol |
| Exact Mass | 2187.93 |
| IUPAC Name | [(2R,3S,5S)-4-hydroxy-2-[(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-trimethyldocos-2-enoyl]oxyoxan-2-yl]oxy-6-(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)O[C@H]1C(O)[C@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(CO)O[C@@H]1O[C@H]1OC(COC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H](O)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC |
| InChI | InChI=1S/C138H258O17/c1-18-23-28-33-38-43-48-53-58-61-62-66-69-74-79-84-89-94-99-113(8)104-117(12)108-121(16)135(146)154-131-128(143)129(152-133(144)119(14)106-115(10)102-111(6)97-92-87-83-78-73-68-64-59-54-49-44-39-34-29-24-19-2)123(109-139)149-137(131)155-138-132(151-125(140)101-96-91-86-81-76-71-63-56-51-46-41-36-31-26-21-4)130(153-134(145)120(15)107-116(11)103-112(7)98-93-88-82-77-72-67-57-52-47-42-37-32-27-22-5)127(142)124(150-138)110-148-136(147)122(17)126(141)118(13)105-114(9)100-95-90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-3/h106-108,111-118,122-124,126-132,137-139,141-143H,18-105,109-110H2,1-17H3/b119-106+,120-107+,121-108+/t111-,112-,113-,114-,115-,116-,117-,118-,122-,123?,124?,126-,127+,128?,129+,130?,131-,132+,137+,138+/m0/s1 |
| InChIKey | ZOXHIWICVPVBET-OPBNFDCFSA-N |
| XLogP | 39.71 |
| TPSA | 240.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 110 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2189.57 |
| LogP ≤ 5 | 39.71 |
| 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'} |
|---|