17-Deoxyestradiol
PubChem CID: 5888
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| Compound Synonyms | 17-Deoxyestradiol, 17-Desoxyestradiol, 17-Deoxyestrone, Deoxoestrone, Estrone, 17-deoxy-, 53-63-4, 3-Hydroxyestra-1,3,5(10)-triene, 17-Deoxyoestrone, ESTRA-1,3,5(10)-TRIEN-3-OL, 17-deoxoestrone, 17-Desoxyestrone, estra-1(10),2,4-trien-3-ol, OESTRA-1,3,5(10)-TRIEN-3-OL, CHEMBL261406, CHEBI:62844, 73A01W88SP, NSC-57428, CCRIS 7204, NSC 57428, UNII-73A01W88SP, BIDD:ER0147, SCHEMBL712443, DTXSID1022471, Estra-1,5(10)-trien-3-ol, 3-Hydroxyestra-1,5(10)-triene, NSC57428, estra-1,3,5(10)-triene-3-ol, BDBM50410523, (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, Q27132230 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O35627, P03372, P15207, P04278, n.a., P56937 |
| Iupac Name | (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C18H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJKVPZJVBHWFCQ-BDXSIMOUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.329 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.14 |
| Compound Name | 17-Deoxyestradiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 256.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.203896010526315 |
| Inchi | InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1 |
| Smiles | C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all