(Z,6S)-2-methyl-6-[(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID: 162928386
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6S)-2-methyl-6-[(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIUIFZOZLGOOCK-IPYMOLBOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.813 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.796 |
| Compound Name | (Z,6S)-2-methyl-6-[(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.211709800000001 |
| Inchi | InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,15-16,19,21-22,24H,8-9,12-14,17-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](CC/C=C(/C)\C(=O)O)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients