(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
PubChem CID: 162648098
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| Compound Synonyms | CHEMBL4745978 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXMJWAXOECBZDX-PXFGEPOTSA-N |
| Fcsp3 | 0.782608695652174 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7292186000000007 |
| Inchi | InChI=1S/C23H32O6/c1-20(2)11-6-14(25)18-22(4)8-16(27)13(10-24)21(22,3)9-17(28)23(18,5)12(11)7-15(26)19(20)29/h6,10,12-16,18,25-27H,7-9H2,1-5H3/t12-,13+,14+,15+,16-,18+,21-,22+,23-/m1/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)O)C)C)C=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients