[(1R,3S,4aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] octadecanoate
PubChem CID: 12085701
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.7 |
| Molecular Formula | C48H82O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APLACDBFAVKPCW-CCXVAZKESA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -8.001 |
| Rotatable Bond Count | 18.0 |
| Logd | 6.831 |
| Compound Name | [(1R,3S,4aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] octadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 706.626 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.626 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 707.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.576422199999998 |
| Inchi | InChI=1S/C48H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-34-40(49)48(9)38(44(41,4)5)29-31-47(8)39(48)27-26-37-43-36(3)35(2)28-30-45(43,6)32-33-46(37,47)7/h26-27,35-36,38,40-41,43,49H,10-25,28-34H2,1-9H3/t35-,36+,38+,40-,41+,43+,45-,46-,47-,48+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H]([C@]2([C@H](C1(C)C)CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Tuzsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asplenium Septentrionale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colliguaja Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Espeletia Moritziana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nuxia Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients