C171H306O72 — CID 158639888
(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158639888) has the molecular formula C171H306O72 and a molecular weight of 3514.26 g/mol. Its IUPAC name is (2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
| Compound Name | (2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| PubChem CID | 158639888 |
| Molecular Formula | C171H306O72 |
| Molecular Weight | 3514.26 g/mol |
| Exact Mass | 3512.03 |
| IUPAC Name | (2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]dodecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tridecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES | CCCCCCCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(CC(CCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1.CCCCCCCCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1ccc(CC(CCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(CC(CCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1 |
| InChI | InChI=1S/C87H156O36.C84H150O36/c1-4-7-10-13-16-19-22-25-28-33-85(46-112-79-73(106)67(100)61(94)55(40-88)118-79,47-113-80-74(107)68(101)62(95)56(41-89)119-80)37-52-31-32-53(38-86(34-29-26-23-20-17-14-11-8-5-2,48-114-81-75(108)69(102)63(96)57(42-90)120-81)49-115-82-76(109)70(103)64(97)58(43-91)121-82)54(36-52)39-87(35-30-27-24-21-18-15-12-9-6-3,50-116-83-77(110)71(104)65(98)59(44-92)122-83)51-117-84-78(111)72(105)66(99)60(45-93)123-84;1-4-7-10-13-16-19-22-25-30-82(43-109-76-70(103)64(97)58(91)52(37-85)115-76,44-110-77-71(104)65(98)59(92)53(38-86)116-77)34-49-28-29-50(35-83(31-26-23-20-17-14-11-8-5-2,45-111-78-72(105)66(99)60(93)54(39-87)117-78)46-112-79-73(106)67(100)61(94)55(40-88)118-79)51(33-49)36-84(32-27-24-21-18-15-12-9-6-3,47-113-80-74(107)68(101)62(95)56(41-89)119-80)48-114-81-75(108)69(102)63(96)57(42-90)120-81/h31-32,36,55-84,88-111H,4-30,33-35,37-51H2,1-3H3;28-29,33,52-81,85-108H,4-27,30-32,34-48H2,1-3H3/t55?,56?,57?,58?,59?,60?,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73?,74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84-,85?,86?,87?;52?,53?,54?,55?,56?,57?,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70?,71?,72?,73?,74?,75?,76-,77-,78-,79-,80-,81-,82?,83?,84?/m11/s1 |
| InChIKey | IAFYXDXTPZCLOZ-LGZLNUELSA-N |
| XLogP | -3.30 |
| TPSA | 1192.56 Ų |
| H-Bond Donors | 48 |
| H-Bond Acceptors | 72 |
| Rotatable Bonds | 117 |
| Heavy Atoms | 243 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3514.26 |
| LogP ≤ 5 | -3.30 |
| H-Bond Donors ≤ 5 | 48 |
| H-Bond Acceptors ≤ 10 | 72 |