EM-1745

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Estrogens and derivatives

Organic compounds

Lipids and lipid-like molecules

Steroids and steroid derivatives

Estrane steroids

Calculated Property

kind Value Source
logP 4.29 ALOGPS
logS -5.1 ALOGPS
Water Solubility 5.59e-03 g/l ALOGPS
logP 4.92 ChemAxon
IUPAC Name [(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]nonanoate ChemAxon
Traditional IUPAC Name [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,10R,11S,13R,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl]nonanoate ChemAxon
Molecular Weight 677.8301 ChemAxon
Monoisotopic Weight 677.378849011 ChemAxon
SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1C[C@@H](CCCCCCCCC(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC3=C1N=CN=C3N)[C@H]2O ChemAxon
Molecular Formula C37H51N5O7 ChemAxon
InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1 ChemAxon
InChIKey InChIKey=CKSDYJASHNGOOS-YNUFDGECSA-N ChemAxon
Polar Surface Area (PSA) 186.07 ChemAxon
Refractivity 182.55 ChemAxon
Polarizability 76.91 ChemAxon
Rotatable Bond Count 13 ChemAxon
H Bond Acceptor Count 10 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 10.32 ChemAxon
pKa (strongest basic) 4.99 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 7 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Estradiol 17-beta-dehydrogenase 1 : in Human