1-(3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID: 5320485
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJMNSJUASLIQEP-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.43 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.108 |
| Compound Name | 1-(3,12,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4684884 |
| Inchi | InChI=1S/C21H32O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h4,14-17,23-26H,5-11H2,1-3H3 |
| Smiles | CC(=O)C1(CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients