[(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl] acetate
PubChem CID: 13988564
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| Compound Synonyms | CHEMBL3359357 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CRTYUOWLXGQWPS-ROMLAASOSA-N |
| Fcsp3 | 0.84375 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | [(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.381 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 466.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl] acetate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.549050000000003 |
| Inchi | InChI=1S/C32H50O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10-11,23-24,26H,12-20H2,1-9H3/t23-,24-,26-,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C |
| Xlogp | 9.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H50O2 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients