[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl pentanoate
PubChem CID: 102061525
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl pentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.5 |
| Molecular Formula | C25H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYQILNWUKPTLKB-DISYYVGZSA-N |
| Fcsp3 | 0.88 |
| Logs | -5.614 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.578 |
| Compound Name | [(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.894769600000001 |
| Inchi | InChI=1S/C25H42O3/c1-6-8-10-21(26)28-18-23(4)13-9-14-24(5)20(23)12-11-19-17-22(3,7-2)15-16-25(19,24)27/h7,19-20,27H,2,6,8-18H2,1,3-5H3/t19-,20-,22+,23+,24-,25-/m1/s1 |
| Smiles | CCCCC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC[C@H]3[C@@]2(CC[C@](C3)(C)C=C)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients