[(3S,8R,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 5316234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,8R,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C33H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLGXBKLPZJVOGQ-LMFQVGOSSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -7.587 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.45 |
| Compound Name | [(3S,8R,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 486.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.707615000000002 |
| Inchi | InChI=1S/C33H58O2/c1-10-33-21-20-31(8)25(23(4)13-11-12-22(2)3)18-19-32(31,9)28(33)16-14-26-27(33)15-17-29(30(26,6)7)35-24(5)34/h22-23,25-29H,10-21H2,1-9H3/t23?,25?,26?,27?,28-,29-,31+,32?,33-/m0/s1 |
| Smiles | CC[C@@]12CC[C@@]3(C(CCC3([C@@H]1CCC4C2CC[C@@H](C4(C)C)OC(=O)C)C)C(C)CCCC(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients