(3S,4aR,6aS,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,12a,14b-octamethyl-1,2,3,4a,5,6,6a,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol
PubChem CID: 163034523
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aS,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,12a,14b-octamethyl-1,2,3,4a,5,6,6a,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.2 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGPSUPJUYNOIJU-GSDJMLPOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.974 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.302 |
| Compound Name | (3S,4aR,6aS,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,12a,14b-octamethyl-1,2,3,4a,5,6,6a,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol |
| 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 | -8.250219800000002 |
| Inchi | InChI=1S/C30H50O/c1-25(2)17-18-27(5)14-11-20-21(30(27,8)19-25)9-10-23-28(20,6)15-12-22-26(3,4)24(31)13-16-29(22,23)7/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24+,27+,28+,29+,30+/m1/s1 |
| Smiles | C[C@]12CCC(C[C@]1([C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients