(4aS,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-3,4,6,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-5-one
PubChem CID: 101679786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aS,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-3,4,6,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAKWUJLNKXBCAN-ULROYCQPSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.7 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.054 |
| Compound Name | (4aS,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-3,4,6,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.776113600000002 |
| Inchi | InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19-23,31H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eurybia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hydnocarpus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Quercus Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sciadotenia Toxifera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Valeriana Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients