C136H256O18 — CID 52930393
[(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate (PubChem CID 52930393) has the molecular formula C136H256O18 and a molecular weight of 2179.53 g/mol. Its IUPAC name is [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate.
| Compound Name | [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate |
|---|---|
| PubChem CID | 52930393 |
| Molecular Formula | C136H256O18 |
| Molecular Weight | 2179.53 g/mol |
| Exact Mass | 2177.91 |
| IUPAC Name | [(3S,5S,6R)-6-[(2R,3R,5R)-3-hexadecanoyloxy-5-hydroxy-4-[(2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoyl]oxy-6-[[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(E,4S,6S)-2,4,6-trimethyltetracos-2-enoyl]oxyoxan-3-yl] (2S,3S,4S,6S)-3-hydroxy-2,4,6-trimethyltetracosanoate |
| SMILES | CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC)[C@@H]1O |
| InChI | InChI=1S/C136H256O18/c1-18-23-28-33-38-43-48-53-57-61-66-70-75-80-85-90-95-108(6)100-112(10)104-116(14)131(143)147-107-121-125(141)128(152-134(146)119(17)124(140)115(13)103-111(9)98-93-88-83-78-73-69-64-60-56-51-46-41-36-31-26-21-4)130(150-122(138)99-94-89-84-79-74-65-52-47-42-37-32-27-22-5)136(149-121)154-135-129(153-132(144)117(15)105-113(11)101-109(7)96-91-86-81-76-71-67-62-58-54-49-44-39-34-29-24-19-2)126(142)127(120(106-137)148-135)151-133(145)118(16)123(139)114(12)102-110(8)97-92-87-82-77-72-68-63-59-55-50-45-40-35-30-25-20-3/h104-105,108-115,118-121,123-130,135-137,139-142H,18-103,106-107H2,1-17H3/b116-104+,117-105+/t108-,109-,110-,111-,112-,113-,114-,115-,118-,119-,120?,121?,123-,124-,125+,126?,127+,128?,129-,130+,135+,136+/m0/s1 |
| InChIKey | PTQHUOVMUIIWKK-ZZLUYLRFSA-N |
| XLogP | 37.98 |
| TPSA | 260.34 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 109 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2179.53 |
| LogP ≤ 5 | 37.98 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
| 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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