Mrdfhicwvspymk-rsyyvggksa-
PubChem CID: 14588326
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MRDFHICWVSPYMK-RSYYVGGKSA-, InChI=1/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-5 |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C62H100O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRDFHICWVSPYMK-RSYYVGGKSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -2.812 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.05 |
| Compound Name | Mrdfhicwvspymk-rsyyvggksa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1324.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1324.63 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.828002400000009 |
| Inchi | InChI=1S/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91-54-43(77)39(73)38(72)31(87-54)22-85-50-41(75)35(69)27(64)18-81-50/h9,23,25-55,63-79H,10-22H2,1-8H3/t23-,25-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients