5-[(8S,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 162921587
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 5-[(8S,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNUNJCAQDAKNNC-NFWWSSJYSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.498 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.213 |
| Compound Name | 5-[(8S,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4930714285714286 |
| Inchi | InChI=1S/C24H30O4/c1-22-11-4-3-5-16(22)7-8-18-19(22)13-20(25)23(2)17(10-12-24(18,23)27)15-6-9-21(26)28-14-15/h3,5-7,9,14,17-20,25,27H,4,8,10-13H2,1-2H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1 |
| Smiles | C[C@]12CCC=CC1=CC[C@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prismatomeris Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients