Alfatradiol
PubChem CID: 68570
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| Compound Synonyms | 17alpha-Estradiol, 57-91-0, alpha-Estradiol, Alfatradiol, Epiestradiol, 17a-estradiol, 17-alpha-Estradiol, 3,17-Dihydroxyestratriene, Estradiol-17alpha, Epiestrol, a-Estradiol, 17.alpha.-Estradiol, 17-Epiestradiol, .alpha.-Estradiol, Alfatradiol [INN], Estra-1,3,5(10)-triene-3,17alpha-diol, (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, Oestradiol-17alpha, Oestradiol-17-alpha, Estradiol, .alpha.-, NSC 20293, Estradiol 17-.alpha., ESTRADIOL, ALPHA-, 17a-Oestradiol, 17alpha estradiol, 17-epi-Estradiol, 17?-Estradiol, Alfatradiol (INN), CCRIS 7203, (17alpha)-estra-1,3,5(10)-triene-3,17-diol, 17alpha-E2, DTXSID8022377, CHEBI:17160, 17.alpha.-Oestradiol, Oestradiol-17.alpha., 3VQ38D63M7, EINECS 200-354-8, Estradiol, 17.alpha.-, 1,3,5-Estratriene-3,17-alpha-diol, ALFATRADIOL [MART.], BRN 2698044, DTXCID702377, (8R,9S,13S,14S,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, Oestra-1,3,5(10)-triene-3,17alpha-diol, .ALPHA.-ESTRADIOL [MI], MITO-4509, 3,17alpha-Dihydroxyestra-1,3,5(10)-triene, 3,17alpha-Dihydroxyoestra-1,3,5(10)-triene, Estra-1,3,5(10)-triene-3,17.alpha.-diol, 17A-ESTRADIOL [WHO-DD], 1,3,5-Estratriene-3,17a-diol, 3,17-alpha-Dihydroxyoestra-1,3,5(10)-triene, 4-06-00-06611 (Beilstein Handbook Reference), Estra-1,3,5(10)-triene-3,17a-diol, Oestra-1,3,5(10)-triene-3,17a-diol, 3,17a-Dihydroxyestra-1,3,5(10)-triene, 3,17a-Dihydroxyoestra-1,3,5(10)-triene, ALFATRADIOL (MART.), 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol, ETHINYLESTRADIOL IMPURITY L [EP IMPURITY], 17-alpha-Estradiol 100 microg/mL in Acetonitrile, ESTRADIOL HEMIHYDRATE IMPURITY B [EP IMPURITY], Estra-1,3,5(10)-triene-3,17-diol, (17-alpha)-, C18H24O2, MFCD00064144, CAS-57-91-0, Estra-1,3,5(10)-triene-3,17alpha-diol (17alpha-Estradiol, 17-epi-Estradiol), (1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol, ETHINYLESTRADIOL IMPURITY L (EP IMPURITY), 3,3,5(10)-triene, ESTRADIOL HEMIHYDRATE IMPURITY B (EP IMPURITY), alfatradiolum, NSC20293, UNII-3VQ38D63M7, alpha -Estradiol, 1,3,5-Estratriene-3,17.alpha.-diol, (1S,10R,11S,14R,15S)-15-methyltetracyclo(8.7.0.02,7.011,15)heptadeca-2(7),3,5-triene-5,14-diol, (1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol, (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthrene-3,17-diol, 17alpha-Oestradiol, I+/--Astradiol, 17 alpha-estradiol, Estra-1,3,5(10)-triene-3,17-diol, (17a)-, Alphaestradiol powder, Estradiol, 17alpha-, Oestra-1,3,5(10)-triene-3,17.alpha.-diol, 3,17.alpha.-Dihydroxyestra-1,3,5(10)-triene, alpha-Estradiol, 98%, 3,17.alpha.-Dihydroxyoestra-1,3,5(10)-triene, UPCMLD-DP131, Alpha-Estradiol (Standard), ESTRADIOL 17-ALPHA, Ethinyl Estradiol Impurity L, KBioGR_002281, KBioSS_002282, BIDD:ER0163, SCHEMBL121568, CHEMBL286452, HY-B0141AR, UPCMLD-DP131:001, BDBM20624, GTPL12600, HY-B0141A, KBio2_002281, KBio2_004849, KBio2_007417, KBio3_002761, ABP-150, MSK2270, cMAP_000011, Tox21_201262, Tox21_303644, HB2493, LMST02010029, s5910, 1,3,5-Estratriene-3,17alpha-diol, 1,5-Estratriene-3,17.alpha.-diol, AKOS024457306, 1ST2270, AC-2168, FE22820, GS-5672, MX-4509, NCGC00161666-01, NCGC00161666-02, NCGC00161666-03, NCGC00161666-04, NCGC00256569-01, NCGC00258814-01, alpha-Estradiol, powder, >=98% (TLC), estra-1,3,5(10)trien-3,17alpha-diol, 1,3,5(10)-Estratriene-3,17alpha-diol, CS-0014231, E0919, Estra-1,5(10)-triene-3,17.alpha.-diol, NS00075580, Oestra-1,5(10)-triene-3,17.alpha.-diol, 3,17alpha-Dihydroxy-1,3,5(10)-estratriene, C02537, D07121, H10403, alpha-Estradiol, VETRANAL(TM), analytical standard, Q4721888, WLN: L E5 B666TTT&J E1 FQ OQ 17-ALPHA, 13beta-methyl-1,3,5(10)-gonatrien-3,17alpha-diol, 13beta-methyl-1,3,5(10)-gonatriene-3,17alpha-diol, Estra-1,5(10)-triene-3,17-diol, (17.alpha.)-, 23E54080-77C2-4457-A388-FCBCE0B68C38, 17alpha-Estradiol (17-epi-Estradiol, Estra-1,3,5(10)-triene-3,17alpha-diol), (17a)-Estra-1,3,5(10)-triene-3,17-diol, 1,3,5-Estratriene-3,17a-diol, 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol, Epiestradiol, 200-354-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Estrane steroids |
| Deep Smiles | Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@H]5O)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Estrane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q92731, P03372, Q62986, P14061, P15207, P56937, Q96KQ7, P04150, P22309, Q9R1A7, P10275, Q16236, P19838, P05412 |
| Iupac Name | (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Estrane steroids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H24O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1C2CCC2CCCC21 |
| Inchi Key | VOXZDWNPVJITMN-SFFUCWETSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Alfatradiol, alpha-Estradiol, Estra-1,3,5(10)trien-3,17alpha-diol, Estradiol-17alpha, a-Estradiol, Α-estradiol, Estra-1,3,5(10)trien-3,17a-diol, Estra-1,3,5(10)trien-3,17α-diol, Estradiol-17a, Estradiol-17α, 17a-Estradiol, 17Α-estradiol, 1,3,5-Estratriene-3,17a-diol, 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol, 17-Epiestradiol, 17a-Oestradiol, 3,17-Dihydroxyestratriene, 3,17a-Dihydroxyestra-1,3,5(10)-triene, 3,17a-Dihydroxyoestra-1,3,5(10)-triene, Epiestradiol, Epiestrol, Estra-1,3,5(10)-triene-3,17a-diol, Oestra-1,3,5(10)-triene-3,17a-diol, 17alpha-Estradiol, 17-alpha-estradiol, alpha-estradiol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO |
| Compound Name | Alfatradiol |
| Kingdom | Organic compounds |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Estrogens and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279