(1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione
PubChem CID: 11165999
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| Compound Synonyms | CHEBI:65645, Q27134116, (1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H16Cl4O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNBLDVJPJJWYKW-QWJXWIJWSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -5.459 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.939 |
| Compound Name | (1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.987 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.99 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 418.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0818114 |
| Inchi | InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1 |
| Smiles | C[C@]12CCC3=C([C@@H]1C(=O)C(=C2)Cl)C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4)Cl)Cl)CCl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients