5-[(3R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-3-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 10525865
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(3R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-3-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJZHYURIHAAOET-LTRIRULVSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.08 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.78 |
| Compound Name | 5-[(3R,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-3-methoxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0922604000000007 |
| Inchi | InChI=1S/C25H34O5/c1-23-10-8-17(29-3)12-16(23)5-6-19-20(23)13-21(26)24(2)18(9-11-25(19,24)28)15-4-7-22(27)30-14-15/h4,7,12,14,17-21,26,28H,5-6,8-11,13H2,1-3H3/t17-,18-,19-,20+,21-,23+,24+,25+/m1/s1 |
| Smiles | C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients