[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-formyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 132525249
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| Compound Synonyms | CHEMBL3923280 |
|---|---|
| Topological Polar Surface Area | 416.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-formyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C61H96O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJBBWOGHWLVBQS-VUTUFVJHSA-N |
| Fcsp3 | 0.918032786885246 |
| Logs | -3.213 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.278 |
| Compound Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-formyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1260.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1260.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1261.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4140544 |
| Inchi | InChI=1S/C61H96O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-57(6,24-62)20-29(61)28-10-11-34-58(7)14-13-35(56(4,5)33(58)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67)30(64)21-79-54)87-52-45(74)41(70)37(66)26(2)82-52/h10,24-26,29-54,64-76H,11-23H2,1-9H3/t25-,26-,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-,57+,58-,59+,60+,61-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)C=O)O)O)O)COC(=O)C)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients