S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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: 162967297
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 | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 | 4.9 |
| Molecular Formula | C32H46O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEAFGRSTVJUPIC-CKDXGTJSSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.08 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.398 |
| Compound Name | S-methyl (2R)-2-hydroxy-2-[(1S,3R,5R)-3-[(1S)-1-[(7R,8S,9S,10S,13R,14R,17S)-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 | 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.148036000000002 |
| Inchi | InChI=1S/C32H46O7S/c1-17(24-16-31(6)28(2,3)38-32(37-24,39-31)26(35)27(36)40-7)20-8-9-21-25-22(11-13-30(20,21)5)29(4)12-10-19(33)14-18(29)15-23(25)34/h10,12,14,17,20-26,34-35H,8-9,11,13,15-16H2,1-7H3/t17-,20-,21+,22-,23+,24+,25-,26-,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)[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