Ketcher 12121810412D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
   10.0752  -17.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0752  -18.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060  -16.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2060  -18.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370  -17.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370  -18.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444  -16.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134  -17.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442  -18.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8134  -18.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444  -15.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136  -15.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825  -16.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6826  -15.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6370  -17.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2269  -16.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6371  -15.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4678  -18.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2304  -16.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9468  -17.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -14.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6934  -14.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6686  -17.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147  -17.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7966  -16.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  2  1  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
  8  7  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 14 13  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 17 16  1  0     0  0
  6 18  1  0     0  0
 16 19  1  6     0  0
 15 20  1  6     0  0
 17 21  1  1     0  0
 14 22  1  1     0  0
 13 23  1  6     0  0
  7 24  1  6     0  0
  8 25  1  1     0  0
M  END
> <ID>
CHEBI:142773

> <NAME>
estetrol

> <DEFINITION>
A 3-hydroxy steroid that is 17β-estradiol which has been substituted at the 15α and 16α positions by two additional hydroxy groups. It is a natural estrogen produced exclusively during pregnancy by the fetal liver.

> <STAR>
3

> <SYNONYM>
oestetrol; estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol; 3,15alpha,16alpha,17beta-tetrahydroxyestra-1,3,5(10)-triene; 15alpha-hydroxyestriol; (8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol; (15alpha,16alpha,17beta)-estra-1(10),2,4-triene-3,15,16,17-tetrol

> <IUPAC_NAME>
estra-1(10),2,4-triene-3,15alpha,16alpha,17beta-tetrol

> <INN>
estetrolum; estetrol; estetrol; estetrol

> <BRAND_NAME>
Donesta

> <FORMULA>
C18H24O4

> <MASS>
304.381

> <MONOISOTOPIC_MASS>
304.16746

> <CHARGE>
0

> <SMILES>
C12=CC=C(C=C1CC[C@@]3([C@@]2(CC[C@]4([C@]3([C@H]([C@H]([C@@H]4O)O)O)[H])C)[H])[H])O

> <INCHI>
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

> <INCHIKEY>
AJIPIJNNOJSSQC-NYLIRDPKSA-N

> <CAS_REGISTRY_NUMBER>
15183-37-6

> <CHEMIDPLUS>
15183-37-6

> <DRUGBANK_ACCESSION>
DB12235

> <PDBECHEM_ACCESSION>
4OH

> <WIKIPEDIA_ACCESSION>
Estetrol

> <PUBMED_CITATION>
1222727; 18462934; 18464016; 18464023; 19167495; 23992378; 25079370; 25961355; 26212489; 27799463; 28267365; 28364860; 28371720; 28641030; 28827141; 29928930; 29931320; 30308312; 4003113; 545977

$$$$