(2S,4aS,10aS)-2,5-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 162911446
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aS)-2,5-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBOFUIKHKQRVJQ-XFQAVAEZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.161 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.466 |
| Compound Name | (2S,4aS,10aS)-2,5-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5914954 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15-16,23-24H,7-8,10H2,1-6H3/t15-,16+,21+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients