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3DMET: B05591 |
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Universal description |
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| Entry | B05591 |
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| Name | Avermectin B2a monosaccharide |
| Formula | C41H62O12 |
| Weight | 746.4241 |
| 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]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C=CC=C5CO[C@@H]6[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]65O)C)O2 |
| InChI | 1/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21-,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/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:C11973. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 746.934982 |
| LogP(o/w) | 4.812 |
| SlogP | 4.0371 |
| LogS | -5.44678 |
| SMR | 19.41672 |
| TPSA (A2) | 162.6 |
| Number of rings | 6 |
| Number of atoms | 115 |
| Chiral atoms | 17 |
| H-bond acceptor | 11 |
| H-bond donor | 4 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 53 |
| Number of bonds | 120 |
| Single bonds | 115 |
| Rotatable single bonds | 5 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 731 |
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| ASA (A2) | 1024.261 |
| VSA (A2) | 786.155488 |
| Density | 1.021798882 |
| Diameter | 17 |
| Dipole (debye) | 1.153691634 |
| Globularity | 0.141797627 |
| Potential energy (kcal/mol) | 359198.0195 |
| angle bend energy | 359093.005 |
| electrostatic energy | -359068.9595 |
| non-bond energy | 359128.9814 |
| out-of-plane energy | 359055.1532 |
| solvation energy | 359053.6496 |
| bond stretch-bend energy | 359056.5192 |
| torsion energy | 359071.7152 |
| Van del Waals energy | 359143.0632 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |