Maytansine, N(2')-deacetyl-N(2')-(3-methyl-1-oxobutyl)-
PubChem CID: 54610691
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| Compound Synonyms | MAYTANVALINE, Maytansine, N(2')-deacetyl-N(2')-(3-methyl-1-oxobutyl)-, 52978-27-5, NSC219970, NSC-219970 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,16E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-methylbutanoyl)amino]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C37H52ClN3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEWFLWGDLGSWHE-CADSSARESA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.653 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.062 |
| Compound Name | Maytansine, N(2')-deacetyl-N(2')-(3-methyl-1-oxobutyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 733.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 733.334 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 734.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.021338223529412 |
| Inchi | InChI=1S/C37H52ClN3O10/c1-20(2)14-30(42)40(7)23(5)34(44)50-29-18-31(43)41(8)25-16-24(17-26(47-9)32(25)38)15-21(3)12-11-13-28(48-10)37(46)19-27(49-35(45)39-37)22(4)33-36(29,6)51-33/h11-13,16-17,20,22-23,27-29,33,46H,14-15,18-19H2,1-10H3,(H,39,45)/b13-11?,21-12+/t22-,23+,27+,28-,29+,33+,36+,37+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@]([C@@H](C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CC(C)C)C)\C)OC)(NC(=O)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Source_db:cmaup_ingredients