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3DMET: B04492 |
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Universal description |
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| Entry | B04492 |
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| Name | 124-1 |
| Formula | C37H44O14 |
| Weight | 712.2731 |
| Canonical SMILES | C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@H]2CC[C@H](O[C@@H]3C[C@@H](O[C@H](C)[C@H]3O)c4ccc5C(=O)c6c(cc(O)c7C[C@@](C)(O)CC(=O)c76)C(=O)c5c4O)O[C@H]2C |
| InChI | 1/C37H44O14/c1-14-24(50-28-10-22(39)32(41)15(2)49-28)7-8-27(48-14)51-26-11-25(47-16(3)33(26)42)17-5-6-18-31(34(17)43)36(45)19-9-21(38)20-12-37(4,46)13-23(40)29(20)30(19)35(18)44/h5-6,9,14-16,22,24-28,32-33,38-39,41-43,46H,7-8,10-13H2,1-4H3/t14-,15+,16+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C12409. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 712.7449825 |
| LogP(o/w) | 2.832 |
| SlogP | 2.21147 |
| LogS | -5.7323 |
| SMR | 17.46573 |
| TPSA (A2) | 218.74 |
| Number of rings | 7 |
| Number of atoms | 95 |
| Chiral atoms | 12 |
| H-bond acceptor | 14 |
| H-bond donor | 6 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 12 |
| Heavy atoms | 51 |
| Number of bonds | 101 |
| Single bonds | 86 |
| Rotatable single bonds | 5 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 12 |
| Volume (A3) | 644.5 |
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| ASA (A2) | 1034.833422 |
| VSA (A2) | 700.7454357 |
| Density | 1.105888259 |
| Diameter | 24 |
| Dipole (debye) | 1.361807089 |
| Globularity | 0.03982685102 |
| Potential energy (kcal/mol) | 196.8086937 |
| angle bend energy | 44.8219196 |
| electrostatic energy | -7.009220732 |
| non-bond energy | 76.33709504 |
| out-of-plane energy | 0.05345915492 |
| solvation energy | -30.92205651 |
| bond stretch-bend energy | 8.462410923 |
| torsion energy | 42.60115879 |
| Van del Waals energy | 83.34631577 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Completely same chiraliry |