Maytanprine
PubChem CID: 54610538
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| Compound Synonyms | Maytanprine, Maytansine, N(2')-deacetyl-N(2')-(1-oxopropyl)-, NSC165013, 38997-09-0, NSC-165013 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| 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(propanoyl)amino]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C35H48ClN3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVXGVRDMHBYRCQ-FFVBGLEHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.296 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.515 |
| Compound Name | Maytanprine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 705.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.303 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 706.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.41295684489796 |
| Inchi | InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11?,19-12+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1 |
| Smiles | CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients