[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162879977
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C31H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLKJOCQPKYTXIN-OPGMDCAGSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -7.253 |
| Rotatable Bond Count | 7.0 |
| Logd | 7.419 |
| Compound Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 458.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.894080200000001 |
| Inchi | InChI=1S/C31H54O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h20-21,23-28H,9-19H2,1-8H3/t21-,23+,24+,25+,26-,27+,28+,30+,31-/m1/s1 |
| Smiles | C[C@H](CCC(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients