(8S,10R,13R)-17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID: 5316741
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | XWHBTBBUPBKDBB-ORZRBVTASA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (8S,10R,13R)-17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8S,10R,13R)-17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.924647800000001 |
| Inchi | InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8-/t19?,20?,22-,23?,24?,25?,28+,29+/m0/s1 |
| Smiles | CCC(/C=C\C(C)C1CCC2[C@@]1(CCC3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C |
| Xlogp | 7.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C29H44O2 |
- 1. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients