(1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID: 11302132
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| Compound Synonyms | CHEMBL3315233 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMTGVNZTCBSUQP-JZKVUKHVSA-N |
| Fcsp3 | 0.85 |
| Logs | -1.321 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.461 |
| Compound Name | (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7109264 |
| Inchi | InChI=1S/C20H32O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,15-17,21-22,24H,4-7,9-12H2,1-3H3/t15-,16-,17?,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)C[C@@]3(C)CO)C)C(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all