(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(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]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 101720865
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(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]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C43H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVNCCXRTQIKJIN-OWSXKCRPSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -3.593 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.356 |
| Compound Name | (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(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]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 825.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3753124 |
| Inchi | InChI=1S/C43H68O15/c1-21-29(46)30(47)32(49)36(56-21)58-34-25(19-54-22(2)44)57-35(33(50)31(34)48)55-20-40(5)26-10-13-42(7)27(39(26,4)12-11-28(40)45)9-8-23-24-18-38(3,53)14-16-43(24,37(51)52)17-15-41(23,42)6/h8,21,24-36,45-50,53H,9-20H2,1-7H3,(H,51,52)/t21-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36-,38+,39-,40+,41+,42+,43-/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@@]3([C@@H]4CC[C@@]5([C@@H]([C@]4(CC[C@@H]3O)C)CC=C6[C@]5(CC[C@@]7([C@H]6C[C@](CC7)(C)O)C(=O)O)C)C)C)COC(=O)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euptelea Polyandra (Plant) Rel Props:Source_db:cmaup_ingredients