7-Hydroxydarutigenol
PubChem CID: 44606934
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| Compound Synonyms | 7-Hydroxydarutigenol, 1188281-99-3, 7-Hydroxydarutigel, (2R,4AR,4BS,7S,9S,10AS)-7-[(1R)-1,2-DIHYDROXYETHYL]-1,1,4A,7-TETRAMETHYL-3,4,4B,5,6,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-2,9-DIOL, (2R,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-Dihydroxyethyl]-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2,9-phenanthrenediol, DTXSID501101878, AKOS032962185, FS-10203, CS-0023255 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIPACBIPISLDRK-IFWNTPBBSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.936 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.433 |
| Compound Name | 7-Hydroxydarutigenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0099256000000003 |
| Inchi | InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients