[(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID: 163191154
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKWPQVWQFPYZMA-SOHVUMOPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.406 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.651 |
| Compound Name | [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.219290400000001 |
| Inchi | InChI=1S/C30H46O6/c1-16(24(34)15-29(6)27(3,4)36-29)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)35-17(2)31/h12,16,20-26,33-34H,8-11,13-15H2,1-7H3/t16-,20+,21-,22-,23+,24+,25-,26-,28+,29-,30-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C[C@@H]([C@]34C)OC(=O)C)O)C)[C@@H](C[C@]5(C(O5)(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients