(1R,2S,4aS,6S,6aR,6aS,6bR,8aR,10R,11S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione
PubChem CID: 44478676
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| Compound Synonyms | CHEMBL1077503 |
|---|---|
| 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 | 17.0 |
| Iupac Name | (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,10R,11S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKHLQJPIXQUHHY-VAHYPXJQSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.444 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.292 |
| Compound Name | (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,10R,11S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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 | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.183070800000003 |
| Inchi | InChI=1S/C36H56O10/c1-16-17(2)25-18-11-19(38)29-34(6)13-21(45-31-28(43)27(42)26(41)22(15-37)46-31)30(44)32(3,4)23(34)9-10-35(29,7)36(18,8)24(40)14-33(25,5)12-20(16)39/h11,16-17,21-31,37,40-44H,9-10,12-15H2,1-8H3/t16-,17-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)C[C@]2([C@@H]1C3=CC(=O)[C@H]4[C@]([C@@]3([C@H](C2)O)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)C |
| 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