(1S,2S,10S,13R,14R)-1,2-dichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione
PubChem CID: 11372525
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| Compound Synonyms | CHEBI:65644, Q27134115, (1S,2S,10S,13R,14R)-1,2-dichloro-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 | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,10S,13R,14R)-1,2-dichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H17Cl3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFMUBMLCGMAWGO-GJQMJKEGSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.566 |
| Compound Name | (1S,2S,10S,13R,14R)-1,2-dichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.029 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.029 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 383.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339052400000001 |
| Inchi | InChI=1S/C19H17Cl3O2/c1-18-6-4-11-15(16(18)13(23)5-7-18)14(24)8-10-2-3-12(21)17(22)19(10,11)9-20/h2-3,5,7-8,12,16-17H,4,6,9H2,1H3/t12-,16-,17+,18+,19-/m0/s1 |
| Smiles | C[C@]12CCC3=C([C@@H]1C(=O)C=C2)C(=O)C=C4[C@@]3([C@@H]([C@H](C=C4)Cl)Cl)CCl |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients