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3DMET: B04470 |
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Universal description |
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| Entry | B04470 |
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| Name | Premithramycin A2'ND |
| Formula | C33H38O15 |
| Weight | 674.2211 |
| Canonical SMILES | CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C |
| InChI | 1/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/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:C12385. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 674.6519834 |
| LogP(o/w) | 1.311 |
| SlogP | 0.80347 |
| LogS | -4.97309 |
| SMR | 16.12201 |
| TPSA (A2) | 238.97 |
| Number of rings | 6 |
| Number of atoms | 86 |
| Chiral atoms | 11 |
| H-bond acceptor | 15 |
| H-bond donor | 9 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 10 |
| Heavy atoms | 48 |
| Number of bonds | 91 |
| Single bonds | 76 |
| Rotatable single bonds | 6 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 11 |
| Volume (A3) | 585.875 |
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| ASA (A2) | 934.3323006 |
| VSA (A2) | 641.8573564 |
| Density | 1.151528882 |
| Diameter | 18 |
| Dipole (debye) | 2.172996856 |
| Globularity | 0.1377445774 |
| Potential energy (kcal/mol) | 173.4405027 |
| angle bend energy | 34.17203433 |
| electrostatic energy | -0.42612863 |
| non-bond energy | 85.6278035 |
| out-of-plane energy | 0.03350846505 |
| solvation energy | -42.75419245 |
| bond stretch-bend energy | 5.009564804 |
| torsion energy | 29.93708755 |
| Van del Waals energy | 86.05393213 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Completely same chiraliry |