[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID: 162974745
Connections displayed (default: 10).
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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 | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C34H48O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSBKDUUOWLCCKS-TWGMITRRSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.799 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.865 |
| Compound Name | [(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[(1R)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.307 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.307 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.974265400000002 |
| Inchi | InChI=1S/C34H48O8S/c1-19(26-17-32(7)29(3,4)41-34(40-26,42-32)18-27(37)43-8)33(38)14-11-24-28-23(10-13-31(24,33)6)30(5)12-9-22(36)15-21(30)16-25(28)39-20(2)35/h9,12,15,19,23-26,28,38H,10-11,13-14,16-18H2,1-8H3/t19-,23+,24+,25-,26-,28-,30+,31+,32-,33-,34+/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@@]2(C(O[C@](O1)(O2)CC(=O)SC)(C)C)C)[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@@H](CC6=CC(=O)C=C[C@]56C)OC(=O)C)C)O |
| 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