1-[(3S,12R,14R)-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
PubChem CID: 5318589
Connections displayed (default: 10).
Loading graph...
| 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 | 3.0 |
| Iupac Name | 1-[(3S,12R,14R)-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 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Is Pains | False |
| Molecular Formula | C21H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YETBVMVJLDSXHU-KFHOKQMMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 1-[(3S,12R,14R)-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 Swissadme | 1.0 |
| Exact Mass | 364.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -2.2857884000000004 |
| 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)C1CC[C@]2(C1([C@@H](CC3C2(CC=C4C3(CC[C@@H](C4)O)C)O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients