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3DMET: B04408 |
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Universal description |
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| Entry | B04408 |
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| Name | 5-O-beta-D-Mycaminosyltylonolide |
| Formula | C31H51NO10 |
| Weight | 597.3513 |
| Canonical SMILES | CC[C@@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(=C[C@@H]1CO)C |
| InChI | 1/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25+,27+,28-,29-,30-,31+/m1/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:C12002. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 597.745986 |
| LogP(o/w) | 1.383 |
| SlogP | 1.4024 |
| LogS | -2.39791 |
| SMR | 15.50872 |
| TPSA (A2) | 163.06 |
| Number of rings | 2 |
| Number of atoms | 93 |
| Chiral atoms | 12 |
| H-bond acceptor | 10 |
| H-bond donor | 4 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 42 |
| Number of bonds | 94 |
| Single bonds | 89 |
| Rotatable single bonds | 7 |
| Double bonds | 5 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 594.125 |
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| ASA (A2) | 832.4651977 |
| VSA (A2) | 652.1982407 |
| Density | 1.006094655 |
| Diameter | 15 |
| Dipole (debye) | 1.727807489 |
| Globularity | 0.1143971915 |
| Potential energy (kcal/mol) | 135.6549985 |
| angle bend energy | 28.52746539 |
| electrostatic energy | 11.84086512 |
| non-bond energy | 74.63973017 |
| out-of-plane energy | 0.5415384185 |
| solvation energy | -18.48103756 |
| bond stretch-bend energy | 2.619853738 |
| torsion energy | 16.59732674 |
| Van del Waals energy | 62.79886505 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Completely same chiraliry |