C233H470N22O65P6S6 — CID 157081180
2-[2-[2-[2-[[(2R)-2-acetamido-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 157081180) has the molecular formula C233H470N22O65P6S6 and a molecular weight of 4998.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2R)-2-acetamido-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.
| Compound Name | 2-[2-[2-[2-[[(2R)-2-acetamido-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid |
|---|---|
| PubChem CID | 157081180 |
| Molecular Formula | C233H470N22O65P6S6 |
| Molecular Weight | 4998.66 g/mol |
| Exact Mass | 4995.09 |
| IUPAC Name | 2-[2-[2-[2-[[(2R)-2-acetamido-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[[(2R)-3-[(2R)-2,3-bis(decylcarbamoyloxy)propyl]sulfanyl-2-(heptanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid |
| SMILES | CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCOP(=O)(O)O)NC(=O)CCCCCCCCCCC.CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCP(=O)(O)O)NC(=O)CCCCCCCCCCC.CCCCCCCCCCCCOC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCC.CCCCCCCCCCNC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC.CCCCCCCCCCNC(=O)OC[C@H](CSC[C@H](NC(=O)CCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC.CCCCCCCCCCNC(=O)OC[C@H](CSC[C@H](NC(C)=O)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCC |
| InChI | InChI=1S/C43H85N4O12PS.C39H79N4O10PS.C39H80N3O10PS.C38H75N4O12PS.C38H78N3O10PS.C36H73N4O11PS/c1-4-7-10-13-15-17-19-22-25-45-42(50)58-35-38(59-43(51)46-26-23-20-18-16-14-11-8-5-2)36-61-37-39(47-40(48)24-21-12-9-6-3)41(49)44-27-28-55-29-30-56-31-32-57-33-34-60(52,53)54;1-3-5-7-9-11-13-15-17-19-21-24-53-31-34(42-37(45)22-20-18-16-14-12-10-8-6-4-2)32-55-33-35(40)38(46)43-36(30-44)39(47)41-23-25-51-26-27-52-28-29-54(48,49)50;1-3-5-7-9-11-13-15-17-19-21-24-51-32-35(52-25-22-20-18-16-14-12-10-8-6-4-2)33-54-34-36(40)38(44)42-37(31-43)39(45)41-23-26-49-27-28-50-29-30-53(46,47)48;1-4-6-8-10-12-14-16-18-20-40-37(45)53-30-34(54-38(46)41-21-19-17-15-13-11-9-7-5-2)31-56-32-35(42-33(3)43)36(44)39-22-23-50-24-25-51-26-27-52-28-29-55(47,48)49;1-3-5-7-9-11-13-15-17-19-21-24-50-32-35(41-37(42)22-20-18-16-14-12-10-8-6-4-2)33-53-34-36(39)38(43)40-23-25-47-26-27-48-28-29-49-30-31-51-52(44,45)46;1-3-5-7-9-11-13-15-17-19-39-35(42)50-29-32(51-36(43)40-20-18-16-14-12-10-8-6-4-2)30-53-31-33(37)34(41)38-21-22-47-23-24-48-25-26-49-27-28-52(44,45)46/h38-39H,4-37H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)(H,47,48)(H2,52,53,54);34-36,44H,3-33,40H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)(H2,48,49,50);35-37,43H,3-34,40H2,1-2H3,(H,41,45)(H,42,44)(H2,46,47,48);34-35H,4-32H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)(H,42,43)(H2,47,48,49);35-36H,3-34,39H2,1-2H3,(H,40,43)(H,41,42)(H2,44,45,46);32-33H,3-31,37H2,1-2H3,(H,38,41)(H,39,42)(H,40,43)(H2,44,45,46)/t38-,39+;34-,35+,36+;35-,36+,37+;34-,35+;35-,36+;32-,33+/m111111/s1 |
| InChIKey | ADOHASDGWCKVET-XQOHNAJDSA-N |
| XLogP | 36.74 |
| TPSA | 1262.73 Ų |
| H-Bond Donors | 36 |
| H-Bond Acceptors | 63 |
| Rotatable Bonds | 246 |
| Heavy Atoms | 332 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4998.66 |
| LogP ≤ 5 | 36.74 |
| H-Bond Donors ≤ 5 | 36 |
| H-Bond Acceptors ≤ 10 | 63 |