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3DMET: B02213
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| Entry |
B02213 |
| Name |
Testosterone cypionate |
| Formula |
C27H40O3 |
| Weight |
412.298 |
| Canonical SMILES |
Oc1ccc(C[C@H](N=C/C=C/2\C[C@H](NC(=C2)C(=O)[OH-])C(=O)[OH-])C(=O)[OH-])cc1O |
| InChI |
1/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-23,25,27H,5,7H2/q-3/b10-3-,19-4-/t11-,13-/m0/s1 |
| CASRN® |
58-20-8 |
| COMPOUND |
C08156 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-3
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| Weight |
387.324
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| LogP(o/w) |
1.179
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| SlogP |
-3.49843
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| LogS |
-2.47668
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| SMR |
8.84833
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| TPSA (A2) |
185.24
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| Number of rings |
2
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| Number of atoms |
43
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| Chiral atoms |
2
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| H-bond acceptor |
3
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| H-bond donor |
3
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| Acidic atoms |
6
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
28
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| Number of bonds |
44
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| Single bonds |
32
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| Rotatable single bonds |
7
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| Double bonds |
6
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
335
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| ASA (A2) |
626.565
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| VSA (A2) |
383.73
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| Density |
1.16522
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| Diameter |
14
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| Dipole (debye) |
0
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| Globularity |
0.0627423
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| Potential energy (kcal/mol) |
129.307
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| angle bend energy |
29.5946
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| electrostatic energy |
-13.754
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| non-bond energy |
36.6181
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| out-of-plane energy |
32.1264
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| solvation energy |
-458.283
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| bond stretch-bend energy |
-2.63165
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| torsion energy |
9.25607
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| Van del Waals energy |
50.3721
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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