[(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-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: 163031827
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-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 | 6.0 |
| Molecular Formula | C36H50O9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHOBLEQDEGWHJE-YBCDGFQHSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.61 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.067 |
| Compound Name | [(7R,8R,9S,10S,13S,14R,17S)-17-[(1S)-1-[(1S,3R,5R)-1-[(1R)-1-acetyloxy-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 | 658.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.318 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.129794800000002 |
| Inchi | InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3/t19-,24-,25+,26-,27+,28+,29+,30-,33+,34-,35+,36-/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)OC(=O)C)(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