C195H354O72 — CID 158569304
(2R,4S,5S)-2-[2-[[3,4-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptadecoxy]-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]hexadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158569304) has the molecular formula C195H354O72 and a molecular weight of 3850.90 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]heptadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptadecoxy]-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]hexadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexadecoxy]-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]heptadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptadecoxy]-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]hexadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| PubChem CID | 158569304 |
| Molecular Formula | C195H354O72 |
| Molecular Weight | 3850.90 g/mol |
| Exact Mass | 3848.40 |
| 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]heptadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptadecoxy]-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]hexadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES | CCCCCCCCCCCCCCC(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(CCCCCCCCCCCCCC)(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(CCCCCCCCCCCCCC)(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.CCCCCCCCCCCCCCCC(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(CCCCCCCCCCCCCCC)(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(CCCCCCCCCCCCCCC)(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/C99H180O36.C96H174O36/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45-97(58-124-91-85(118)79(112)73(106)67(52-100)130-91,59-125-92-86(119)80(113)74(107)68(53-101)131-92)49-64-43-44-65(50-98(60-126-93-87(120)81(114)75(108)69(54-102)132-93,61-127-94-88(121)82(115)76(109)70(55-103)133-94)46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)66(48-64)51-99(62-128-95-89(122)83(116)77(110)71(56-104)134-95,63-129-96-90(123)84(117)78(111)72(57-105)135-96)47-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-4-7-10-13-16-19-22-25-28-31-34-37-42-94(55-121-88-82(115)76(109)70(103)64(49-97)127-88,56-122-89-83(116)77(110)71(104)65(50-98)128-89)46-61-40-41-62(47-95(43-38-35-32-29-26-23-20-17-14-11-8-5-2,57-123-90-84(117)78(111)72(105)66(51-99)129-90)58-124-91-85(118)79(112)73(106)67(52-100)130-91)63(45-61)48-96(44-39-36-33-30-27-24-21-18-15-12-9-6-3,59-125-92-86(119)80(113)74(107)68(53-101)131-92)60-126-93-87(120)81(114)75(108)69(54-102)132-93/h43-44,48,67-96,100-123H,4-42,45-47,49-63H2,1-3H3;40-41,45,64-93,97-120H,4-39,42-44,46-60H2,1-3H3/t67?,68?,69?,70?,71?,72?,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85?,86?,87?,88?,89?,90?,91-,92-,93-,94-,95-,96-,97?,98?,99?;64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82?,83?,84?,85?,86?,87?,88-,89-,90-,91-,92-,93-,94?,95?,96?/m11/s1 |
| InChIKey | HRWQIBANEULAOR-KQHRBHGUSA-N |
| XLogP | 6.06 |
| TPSA | 1192.56 Ų |
| H-Bond Donors | 48 |
| H-Bond Acceptors | 72 |
| Rotatable Bonds | 141 |
| Heavy Atoms | 267 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3850.90 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 48 |
| H-Bond Acceptors ≤ 10 | 72 |