(4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione
PubChem CID: 44478941
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| Compound Synonyms | CHEMBL1077548 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAFVTHZVXKBCAF-RAJMDNISSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.979 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.563 |
| Compound Name | (4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.909170800000003 |
| Inchi | InChI=1S/C36H56O10/c1-31(2)13-19-18-12-20(38)29-33(4)10-9-23(39)34(5,17-45-30-28(44)27(43)26(42)21(16-37)46-30)22(33)8-11-35(29,6)36(18,7)25(41)15-32(19,3)14-24(31)40/h12,19,21-23,25-30,37,39,41-44H,8-11,13-17H2,1-7H3/t19-,21+,22+,23-,25-,26+,27-,28+,29+,30+,32+,33-,34+,35+,36-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3([C@H](C[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)O)C)C)(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all