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3DMET: B05599 |
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Universal description |
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| Entry | B05599 |
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| Name | Avermectin A1a monosaccharide |
| Formula | C42H62O11 |
| Weight | 742.4292 |
| Canonical SMILES | CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C=CC=C5CO[C@@H]6[C@H](OC)C(=C[C@@H](C(=O)O3)[C@@]65O)C)O2)C=C[C@@H]1C |
| InChI | 1/C42H62O11/c1-10-23(2)37-26(5)16-17-41(53-37)21-31-19-30(52-41)15-14-25(4)36(51-34-20-33(46-8)35(43)28(7)49-34)24(3)12-11-13-29-22-48-39-38(47-9)27(6)18-32(40(44)50-31)42(29,39)45/h11-14,16-18,23-24,26,28,30-39,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,29-13+/t23-,24-,26-,28-,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,41+,42+/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:C11982. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 742.9469821 |
| LogP(o/w) | 5.857 |
| SlogP | 5.4964 |
| LogS | -5.9787 |
| SMR | 19.74736 |
| TPSA (A2) | 131.37 |
| Number of rings | 6 |
| Number of atoms | 115 |
| Chiral atoms | 16 |
| H-bond acceptor | 10 |
| H-bond donor | 2 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 53 |
| Number of bonds | 120 |
| Single bonds | 114 |
| Rotatable single bonds | 6 |
| Double bonds | 6 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 740.75 |
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| ASA (A2) | 1037.302014 |
| VSA (A2) | 787.0080981 |
| Density | 1.00296589 |
| Diameter | 17 |
| Dipole (debye) | 1.326984787 |
| Globularity | 0.144350633 |
| Potential energy (kcal/mol) | 358665.8144 |
| angle bend energy | 358536.8839 |
| electrostatic energy | -358496.4642 |
| non-bond energy | 358571.6137 |
| out-of-plane energy | 358487.3799 |
| solvation energy | 358514.0889 |
| bond stretch-bend energy | 358490.0398 |
| torsion energy | 358514.093 |
| Van del Waals energy | 358580.8841 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |