3-[(3S,5R,8R,10S,13R,14S,17R)-3,14-dihydroxy-10,12,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 5316686
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | UKSKEBCWSOURRB-RSZVLHGESA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | 3-[(3S,5R,8R,10S,13R,14S,17R)-3,14-dihydroxy-10,12,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.261 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,5R,8R,10S,13R,14S,17R)-3,14-dihydroxy-10,12,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.123397600000001 |
| Inchi | InChI=1S/C24H36O4/c1-14-10-20-19(5-4-16-12-17(25)6-8-22(16,20)2)24(27)9-7-18(23(14,24)3)15-11-21(26)28-13-15/h11,14,16-20,25,27H,4-10,12-13H2,1-3H3/t14?,16-,17+,18-,19-,20?,22+,23-,24+/m1/s1 |
| Smiles | CC1CC2[C@@H](CC[C@H]3[C@@]2(CC[C@@H](C3)O)C)[C@@]4([C@]1([C@H](CC4)C5=CC(=O)OC5)C)O |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C24H36O4 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients