C138H260N4O35P2 — CID 167653731
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid (PubChem CID 167653731) has the molecular formula C138H260N4O35P2 and a molecular weight of 2597.54 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid.
| Compound Name | (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid |
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| PubChem CID | 167653731 |
| Molecular Formula | C138H260N4O35P2 |
| Molecular Weight | 2597.54 g/mol |
| Exact Mass | 2595.82 |
| IUPAC Name | (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid |
| SMILES | CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)OC(=O)CCCCC.CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)OCCCCCC |
| InChI | InChI=1S/C69H127N2O19P.C69H133N2O16P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-7-13-19-25-28-31-34-37-40-46-57(81-49-43-22-16-10-4)52-62(73)70-60(68(76)77)56-84-69-65(71-63(74)53-58(82-50-44-23-17-11-5)47-41-38-35-32-29-26-20-14-8-2)67(66(61(55-72)85-69)87-88(78,79)80)86-64(75)54-59(83-51-45-24-18-12-6)48-42-39-36-33-30-27-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83);57-61,65-67,69,72H,7-56H2,1-6H3,(H,70,73)(H,71,74)(H,76,77)(H2,78,79,80)/t54-,55-,56-,57+,58?,65+,66-,67-,69?;57-,58-,59-,60+,61?,65+,66-,67-,69?/m11/s1 |
| InChIKey | QYHJRSDBCMJERO-OXVHMSEPSA-N |
| XLogP | 30.57 |
| TPSA | 561.09 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 125 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2597.54 |
| LogP ≤ 5 | 30.57 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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