(2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-3,3,6a,6b,9,9,12a,14b-octamethyl-2,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-1H-picen-4-one
PubChem CID: 162824711
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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 | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-3,3,6a,6b,9,9,12a,14b-octamethyl-2,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-1H-picen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FECOIJILTPATFH-JDUAUEDGSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -6.451 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.247 |
| Compound Name | (2R,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-3,3,6a,6b,9,9,12a,14b-octamethyl-2,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-1H-picen-4-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.091113600000002 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)14-9-15-27(5)20(25)13-17-30(8)21(27)10-11-22-28(6)18-23(31)26(3,4)24(32)19(28)12-16-29(22,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](C(C5=O)(C)C)O)C)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients