[(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID: 163048928
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C34H50O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUCBQRRCOMIUPW-HNYPUHCMSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -4.979 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.165 |
| Compound Name | [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-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 | 618.323 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.323 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.257664600000003 |
| Inchi | InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3/t18-,22-,23-,24-,25+,26+,27-,29+,31-,32+,33+,34-/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]5C[C@@]6(C(O[C@](O5)(O6)CC(=O)SC)(C)C)C |
| Nring | 6.0 |
| 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