(4aR,6aS,6aS,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one
PubChem CID: 145954753
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| Compound Synonyms | CHEMBL4166856 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,6aS,6aS,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.8 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFVJCHSUSSRHRH-AIRAMVRTSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -6.787 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.717 |
| Compound Name | (4aR,6aS,6aS,6bR,8aS,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.634519800000001 |
| Inchi | InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23+,27-,28-,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]4(CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]1CC(CC2)(C)C)C)(CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients