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3DMET: B04725 |
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Universal description |
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| Entry | B04725 |
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| Name | Prostaglandin D3 |
| Formula | C20H30O5 |
| Weight | 350.209 |
| Canonical SMILES | CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[OH-])[C@@H](O)CC1=O |
| InChI | 1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22,24H,2,5,8-11,14H2,1H3/q-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 |
| CASRN® | 71902-47-1 |
| COMPOUND | C13802 |
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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
3D descriptors
| Formal charge | -1 |
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| Weight | 349.447 |
| LogP(o/w) | 1.62 |
| SlogP | 1.6924 |
| LogS | -2.97341 |
| SMR | 9.44206 |
| TPSA (A2) | 97.66 |
| Number of rings | 1 |
| Number of atoms | 54 |
| Chiral atoms | 4 |
| H-bond acceptor | 3 |
| H-bond donor | 2 |
| Acidic atoms | 2 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 25 |
| Number of bonds | 54 |
| Single bonds | 49 |
| Rotatable single bonds | 11 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 364 |
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| ASA (A2) | 608.594 |
| VSA (A2) | 423.5 |
| Density | 0.962788 |
| Diameter | 17 |
| Dipole (debye) | 0 |
| Globularity | 0.168702 |
| Potential energy (kcal/mol) | 7.36714 |
| angle bend energy | 26.4586 |
| electrostatic energy | -35.272 |
| non-bond energy | -11.2084 |
| out-of-plane energy | 0.0273024 |
| solvation energy | -112.523 |
| bond stretch-bend energy | -4.25384 |
| torsion energy | -15.5173 |
| Van del Waals energy | 24.0636 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| status | Completely same chiraliry |