S-methyl 2-[(1S,3R,5R)-3-[(1R)-1-[(7R,8R,9S,10R,13S,14S,17R)-7,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
PubChem CID: 162887779
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | S-methyl 2-[(1S,3R,5R)-3-[(1R)-1-[(7R,8R,9S,10R,13S,14S,17R)-7,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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 | 3.8 |
| Molecular Formula | C32H46O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFGCATNMLRTNKE-SQPCSGRISA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.758 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.929 |
| Compound Name | S-methyl 2-[(1S,3R,5R)-3-[(1R)-1-[(7R,8R,9S,10R,13S,14S,17R)-7,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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 | 574.296 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.296 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 574.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.480236000000002 |
| Inchi | InChI=1S/C32H46O7S/c1-18(24-16-30(6)27(2,3)38-32(37-24,39-30)17-25(35)40-7)31(36)13-10-22-26-21(9-12-29(22,31)5)28(4)11-8-20(33)14-19(28)15-23(26)34/h8,11,14,18,21-24,26,34,36H,9-10,12-13,15-17H2,1-7H3/t18-,21+,22+,23-,24-,26-,28+,29+,30-,31-,32+/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)O)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