[(2R,3S)-3-[(1S,7R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate
PubChem CID: 102150666
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S)-3-[(1S,7R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C34H50O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHEDEHGBHXSULQ-VVINNDCVSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.686 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.966 |
| Compound Name | [(2R,3S)-3-[(1S,7R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] 3-methylsulfanyl-3-oxopropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.323 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.323 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.327564600000001 |
| Inchi | InChI=1S/C34H50O8S/c1-18(26(17-33(6)31(3,4)42-33)41-28(38)16-29(39)43-8)22-9-10-23-30-24(11-12-32(22,23)5)34(7)20(14-25(30)37)13-21(36)15-27(34)40-19(2)35/h13,18,22-27,30,37H,9-12,14-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,30-,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@@H]([C@]34C)OC(=O)C)O)C)[C@@H](C[C@]5(C(O5)(C)C)C)OC(=O)CC(=O)SC |
| Nring | 5.0 |
| 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