(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,13-diol
PubChem CID: 102191457
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| Compound Synonyms | CHEMBL4634597 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,13-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNYNDAOYICXWAG-QAPOHDMCSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.321 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.28 |
| Compound Name | (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,13-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.619074800000001 |
| Inchi | InChI=1S/C31H52O3/c1-18-10-13-28(5)16-17-30(7)23(22(28)19(18)2)24(33)25(34-9)26-29(6)14-12-21(32)27(3,4)20(29)11-15-31(26,30)8/h18-22,25-26,32-33H,10-17H2,1-9H3/t18-,19+,20+,21+,22+,25-,26-,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C([C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)O)[C@@H]2[C@H]1C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients