[(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID: 163022565
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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 | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H48O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWDPOTSGERXGCA-QGBQGETJSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.161 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.472 |
| Compound Name | [(7R,8S,9S,10R,13R,14S,17R)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-hydroxy-2-methylsulfanyl-2-oxoethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6420654000000035 |
| Inchi | InChI=1S/C34H48O8S/c1-18(26-17-33(7)30(3,4)41-34(40-26,42-33)28(37)29(38)43-8)22-9-10-23-27-24(12-14-32(22,23)6)31(5)13-11-21(36)15-20(31)16-25(27)39-19(2)35/h11,13,15,18,22-28,37H,9-10,12,14,16-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,28-,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[C@]34C)OC(=O)C)C)[C@H]5C[C@@]6(C(O[C@](O5)(O6)[C@H](C(=O)SC)O)(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