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3DMET: B05036
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| Entry |
B05036 |
| Name |
7alpha,12alpha-Dihydroxy-5alpha-cholestan-3-one |
| Formula |
C27H46O3 |
| Weight |
418.3447 |
| Canonical SMILES |
CC(C)CCCC(C)C1CCC2C3[C@H](O)C[C@H]4CC(=O)CCC4(C)C3C[C@H](O)C12C |
| InChI |
1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
418.6619901
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| LogP(o/w) |
5.923
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| SlogP |
5.6184
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| LogS |
-7.32371
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| SMR |
12.08566
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| TPSA (A2) |
57.53
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| Number of rings |
4
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| Number of atoms |
76
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| Chiral atoms |
10
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| H-bond acceptor |
3
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| H-bond donor |
2
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
30
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| Number of bonds |
79
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| Single bonds |
78
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| Rotatable single bonds |
5
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
464
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| ASA (A2) |
709.4261426
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| VSA (A2) |
489.2881472
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| Density |
0.9022887735
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| Diameter |
15
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| Dipole (debye) |
1.260302659
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| Globularity |
0.06509287965
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| Potential energy (kcal/mol) |
111.9510566
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| angle bend energy |
25.70979859
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| electrostatic energy |
-0.2512936689
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| non-bond energy |
46.3123756
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| out-of-plane energy |
0.0008372885172
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| solvation energy |
-11.15421395
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| bond stretch-bend energy |
1.035416869
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| torsion energy |
14.69548088
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| Van del Waals energy |
46.56366927
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
canonical SMILES
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| judged as |
Undefined chiral atoms
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