13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID: 450
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| Compound Synonyms | 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, 5864-38-0, Estra-1,3,5(10)-triene-3,17-diol, 1,3,5(10)-Estratriene-3,17 beta-diol, MFCD00003693, MFCD00064144, ?-Estradiol, 17BETA-ESTRADIOL-16,16-D2, 17?-Estradiol-d4, CHEMBL412, 17?-Estradiol-d5 solution, NCIOpen2_007331, SCHEMBL94610, CHEBI:95191, 17916-67-5, ALBB-025799, RCA78903, WIA09345, BDBM50005414, NSC102841, AKOS015998413, NSC-102841, 15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-2(7),3,5-triene-5,14-diol, NCGC00015422-02, NCGC00015422-03, NCGC00015422-04, LS-14666, SY017569, SY045798, NS00100142, EN300-296134, L024123, BRD-A60070924-001-01-8, Q27167000, 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, 15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol, 15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol, (estradiol)13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, 1093411-48-3, 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (estradiol), 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol( Estradiol), 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol([6,7-3H]-estradiol), 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol(17alpha-estradiol), 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol(17beta-estradiol), 13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol(Estradiol), Estradiol13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VOXZDWNPVJITMN-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Substituent Name | Estrogen-skeleton, 17-hydroxysteroid, Hydroxysteroid, 3-hydroxysteroid, Phenanthrene, Tetralin, Benzenoid, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic homopolycyclic compound |
| Synonyms | (17alpha)-estra-1,3,5(10)-triene-3,17-diol, &alpha, -estradiol, 1,3,5-Estratriene-3,17&alpha, -diol, 1,3,5-Estratriene-3,17a-diol, 1,3,5(10)-Estratriene-3,17alpha-diol, 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol, 17-alpha-Estradiol, 17-Epiestradiol, 17&alpha, -Estradiol, 17&alpha, -Oestradiol, 17a-Estradiol, 17a-Oestradiol, 17alpha estradiol, 17alpha-Estradiol, 17α-estradiol, 3, 17-Dihydroxyestratriene, 3, 17&alpha, -Dihydroxyestra-1,3,5(10)-triene, 3, 17&alpha, -Dihydroxyoestra-1,3,5(10)-triene, 3,17-Dihydroxyestratriene, 3,17&alpha, -Dihydroxyestra-1,3,5(10)-triene, 3,17&alpha, -Dihydroxyoestra-1,3,5(10)-triene, 3,17a-Dihydroxyestra-1,3,5(10)-triene, 3,17a-Dihydroxyoestra-1,3,5(10)-triene, 3,17alpha-Dihydroxy-1,3,5(10)-estratriene, 5A-Estran-3A,17B-diol, A-estradiol, Alfatradiol, Alfatradiol (inn), Alfatradiol, INN, Alpha-estradiol, b-Estradiol (obsol., misleading), Epiestradiol, Epiestrol, Estra-1,3,5(10)-triene-3, 17&alpha, -diol, Estra-1,3,5(10)-triene-3,17-diol, Estra-1,3,5(10)-triene-3,17-diol, (17&alpha, )-, Estra-1,3,5(10)-triene-3,17&alpha, -diol, Estra-1,3,5(10)-triene-3,17a-diol, estra-1,3,5(10)-triene-3,17alpha-diol, Estra-1,3,5(10)trien-3,17a-diol, Estra-1,3,5(10)trien-3,17alpha-diol, Estra-1,3,5(10)trien-3,17α-diol, Estradiol, Estradiol-17a, estradiol-17alpha, Estradiol-17α, Estradiol, 17&alpha, -, Oestra-1,3,5(10)-triene-3, 17&alpha, -diol, Oestra-1,3,5(10)-triene-3,17&alpha, -diol, Oestra-1,3,5(10)-triene-3,17a-diol, Oestradiol-17&alpha, , α-estradiol, 1,3,5(10)-Estratriene-3,17 b-diol, 1,3,5(10)-Estratriene-3,17 β-diol |
| Heavy Atom Count | 20.0 |
| Compound Name | 13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Kingdom | Organic compounds |
| Description | 17a-estradiol is found in the estrogen patch. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle (Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although the estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy. |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Total Atom Stereocenter Count | 5.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Steroids and steroid derivatives |
| 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 |
| Smiles | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Estrane steroids |
| Taxonomy Direct Parent | Estrogens and derivatives |
| Molecular Formula | C18H24O2 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all