(1S,2S,4aS,10aR)-1,2,6-trihydroxy-1-(hydroxymethyl)-2,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one
PubChem CID: 145955979
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| Compound Synonyms | CHEMBL4169018 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,4aS,10aR)-1,2,6-trihydroxy-1-(hydroxymethyl)-2,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHBZLLISQRWQIC-YSTOQKLRSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.439 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.962 |
| Compound Name | (1S,2S,4aS,10aR)-1,2,6-trihydroxy-1-(hydroxymethyl)-2,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4004218 |
| Inchi | InChI=1S/C20H28O5/c1-11(2)12-7-13-14(8-15(12)22)18(3)5-6-19(4,24)20(25,10-21)17(18)9-16(13)23/h7-8,11,17,21-22,24-25H,5-6,9-10H2,1-4H3/t17-,18-,19+,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@]([C@]3(CO)O)(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients