3DMET: B01598

Universal description

 
Entry B01598
Name Estradiol-17alpha; 17alpha-Estradiol
Formula C18H24O2
Weight 272.178
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)C(*)(*)C(*)(*)C(*)(*)NC(=O)C
InChI 1/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
CASRN® 57-91-0
COMPOUND C02537
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 188.227
LogP(o/w) -0.3
SlogP -2.3468
LogS 2.85584
SMR 4.42178
TPSA (A2) 96.87
Number of rings 0
Number of atoms 29
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 13
Number of bonds 28
   Single bonds 26
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 189.5
ASA (A2) 433.733
VSA (A2) 238.034
Density 0.940142
Diameter 9
Dipole (debye) 0
Globularity 0.0341658
Potential energy (kcal/mol) 15.0123
   angle bend energy 9.9717
   electrostatic energy -72.4795
   non-bond energy -69.1639
   out-of-plane energy 0.0172575
   solvation energy -90.3621
   bond stretch-bend energy -1.86573
   torsion energy 6.82979
   Van del Waals energy 3.31561

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry