14beta-Pregn-5-en-20-one, 3beta,8,12beta,14-tetrahydroxy-
PubChem CID: 22213147
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| Compound Synonyms | Isolineolon, Isolineolone, 3,8,12,14-Tetrahydroxypregn-5-en-20-one #, YETBVMVJLDSXHU-LHYDXMHHSA-N, 14.beta.-Pregn-5-en-20-one, 3.beta.,8,12.beta.,14-tetrahydroxy-, Pregn-5-en-20-one, 3,8,12,14-tetrahydroxy-, (3.beta.,12.beta.,14.beta.)- |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YETBVMVJLDSXHU-LHYDXMHHSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.329 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.601 |
| Compound Name | 14beta-Pregn-5-en-20-one, 3beta,8,12beta,14-tetrahydroxy- |
| 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 | -2.285788400000001 |
| Inchi | InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all