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3DMET: B04472 |
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Universal description |
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| Entry | B04472 |
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| Name | Premithramycin A3 |
| Formula | C41H52O18 |
| Weight | 832.3154 |
| Canonical SMILES | CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C |
| InChI | 1/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/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:C12387. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 832.8489796 |
| LogP(o/w) | 2.109 |
| SlogP | 1.38299 |
| LogS | -6.10206 |
| SMR | 20.04059 |
| TPSA (A2) | 277.66 |
| Number of rings | 7 |
| Number of atoms | 111 |
| Chiral atoms | 15 |
| H-bond acceptor | 18 |
| H-bond donor | 10 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 10 |
| Heavy atoms | 59 |
| Number of bonds | 117 |
| Single bonds | 102 |
| Rotatable single bonds | 8 |
| Double bonds | 4 |
| Triple bonds | 0 |
| Aromatic bonds | 11 |
| Volume (A3) | 740.5 |
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| ASA (A2) | 1114.861622 |
| VSA (A2) | 799.7691936 |
| Density | 1.124711655 |
| Diameter | 22 |
| Dipole (debye) | 0.9245311075 |
| Globularity | 0.1281078518 |
| Potential energy (kcal/mol) | 210.6006966 |
| angle bend energy | 46.35966592 |
| electrostatic energy | -17.64931702 |
| non-bond energy | 93.29874826 |
| out-of-plane energy | 0.04078429198 |
| solvation energy | -38.94764714 |
| bond stretch-bend energy | 6.764763459 |
| torsion energy | 39.76722745 |
| Van del Waals energy | 110.9480653 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
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| confirmed by | InChI |
| judged as | Completely same chiraliry |