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 |
| Heavy Atom Count | 20.0 |
| 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. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| 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 |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Estrane steroids |
| Molecular Formula | C18H24O2 |
| Inchi Key | VOXZDWNPVJITMN-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| 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 |
| Substituent Name | Estrogen-skeleton, 17-hydroxysteroid, Hydroxysteroid, 3-hydroxysteroid, Phenanthrene, Tetralin, Benzenoid, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic homopolycyclic compound |
| Compound Name | 13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
| Kingdom | Organic compounds |
| Exact Mass | 272.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 272.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 272.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Estrogens and derivatives |
- 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