(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 53360592
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| Topological Polar Surface Area | 456.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C61H96O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIXVKVIEKFPDKI-CMRUKESYSA-N |
| Fcsp3 | 0.918032786885246 |
| Logs | -2.661 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.912 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1292.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1292.6 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1293.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.618742000000009 |
| Inchi | InChI=1S/C61H96O29/c1-23-34(65)40(71)47(88-50-45(76)41(72)46(24(2)83-50)87-49-42(73)37(68)31(22-81-49)86-51-43(74)39(70)36(67)30(85-51)21-80-25(3)63)53(82-23)90-55(79)61-16-14-56(4,5)18-27(61)26-10-11-32-57(6)19-28(64)48(89-52-44(75)38(69)35(66)29(20-62)84-52)60(9,54(77)78)33(57)12-13-59(32,8)58(26,7)15-17-61/h10,23-24,27-53,62,64-76H,11-22H2,1-9H3,(H,77,78)/t23-,24+,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+,57-,58-,59-,60+,61+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)O)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients