(1R,2S,4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione
PubChem CID: 44478940
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| Compound Synonyms | CHEMBL1077547 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMNVFGCNKCTBIL-OVTFRJSBSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.659 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.239 |
| Compound Name | (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 | -4.9595708000000025 |
| Inchi | InChI=1S/C36H56O10/c1-17-18(2)26-19-12-20(38)30-33(4)10-9-24(40)34(5,16-45-31-29(44)28(43)27(42)22(15-37)46-31)23(33)8-11-35(30,6)36(19,7)25(41)14-32(26,3)13-21(17)39/h12,17-18,22-31,37,40-44H,8-11,13-16H2,1-7H3/t17-,18-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,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@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)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