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3DMET: B05589 |
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Universal description |
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| Entry | B05589 |
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| Name | Avermectin B2a aglycone |
| Formula | C34H50O9 |
| Weight | 602.3455 |
| Canonical SMILES | CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]54O)C)O2 |
| InChI | 1/C34H50O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-31,35-37,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18-,19-,22-,24+,25-,26-,27-,28-,29+,30+,31+,33-,34+/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:C11971. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 602.7649855 |
| LogP(o/w) | 4.066 |
| SlogP | 3.502 |
| LogS | -4.46031 |
| SMR | 15.95452 |
| TPSA (A2) | 134.91 |
| Number of rings | 5 |
| Number of atoms | 93 |
| Chiral atoms | 13 |
| H-bond acceptor | 8 |
| H-bond donor | 4 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 43 |
| Number of bonds | 97 |
| Single bonds | 92 |
| Rotatable single bonds | 2 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 592 |
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| ASA (A2) | 847.1268754 |
| VSA (A2) | 634.829558 |
| Density | 1.018184098 |
| Diameter | 14 |
| Dipole (debye) | 0.9227051844 |
| Globularity | 0.1331446685 |
| Potential energy (kcal/mol) | 116.102016 |
| angle bend energy | 34.51143254 |
| electrostatic energy | -16.97757561 |
| non-bond energy | 59.5225094 |
| out-of-plane energy | 0.1616468223 |
| solvation energy | -7.026426183 |
| bond stretch-bend energy | 1.090353145 |
| torsion energy | 10.1493974 |
| Van del Waals energy | 76.500085 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |