[(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
PubChem CID: 163190444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LENKRKAUGZSJTK-ZPJIYTNMSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.701 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.561 |
| Compound Name | [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(2S,3R,5R)-3,5,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6412834000000025 |
| Inchi | InChI=1S/C30H48O7/c1-16(24(34)15-29(6,36)27(3,4)35)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)37-17(2)31/h12,16,20-26,33-36H,8-11,13-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25-,26+,28-,29+,30+/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@](C)(C(C)(C)O)O)O |
| Nring | 4.0 |
| 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