S-methyl 2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
PubChem CID: 162889582
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | S-methyl 2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H46O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOWJWMZOBOZFNW-LMHZXQMXSA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.027 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.738 |
| Compound Name | S-methyl 2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.302 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.302 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 558.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.395342200000002 |
| Inchi | InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21+,22-,23-,24+,25+,27-,29-,30+,31+,32-/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[C@]34C)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