C139H213NO22Si2 — CID 102515691
benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 102515691) has the molecular formula C139H213NO22Si2 and a molecular weight of 2306.39 g/mol. Its IUPAC name is benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate.
| Compound Name | benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate |
|---|---|
| PubChem CID | 102515691 |
| Molecular Formula | C139H213NO22Si2 |
| Molecular Weight | 2306.39 g/mol |
| Exact Mass | 2304.51 |
| IUPAC Name | benzyl (2R,4R,5S,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-[(3R)-3-octadecanoyloxyoctadecanoyl]-3-phenylmethoxyoxan-2-yl]methoxy]oxane-2-carboxylate |
| SMILES | C=CCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)OCc4ccccc4)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@@H](COCc4ccccc4)OCc4ccccc4)O3)[C@@H](OCc3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@H]2C(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccccc1 |
| InChI | InChI=1S/C139H213NO22Si2/c1-16-20-23-26-29-32-35-38-39-42-45-48-51-54-75-90-125(143)157-118(89-74-53-50-47-44-41-37-34-31-28-25-22-18-3)96-119(141)126-133(153-104-115-91-93-116(146-11)94-92-115)130(152-103-113-84-69-59-70-85-113)123(158-134(126)154-107-122-129(151-102-112-82-67-58-68-83-112)128(144)127(135(159-122)148-95-19-4)140-124(142)97-117(149-100-110-78-63-56-64-79-110)88-73-52-49-46-43-40-36-33-30-27-24-21-17-2)108-156-139(136(145)155-105-114-86-71-60-72-87-114)98-120(161-163(12,13)137(5,6)7)132(162-164(14,15)138(8,9)10)131(160-139)121(150-101-111-80-65-57-66-81-111)106-147-99-109-76-61-55-62-77-109/h19,55-72,76-87,91-94,117-118,120-123,126-135,144H,4,16-18,20-54,73-75,88-90,95-108H2,1-3,5-15H3,(H,140,142)/t117-,118-,120-,121-,122-,123-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,139-/m1/s1 |
| InChIKey | LDTXGOZWWIPPSP-JBGGVWMTSA-N |
| XLogP | 32.78 |
| TPSA | 257.45 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.39 |
| LogP ≤ 5 | 32.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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