[(18E)-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] 2-[methyl(2-methylpropanoyl)amino]propanoate
PubChem CID: 54610539
Connections displayed (default: 10).
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| Compound Synonyms | Maytansine, N(2')-deacetyl-N(2')-(2-methyl-1-oxopropyl)-, NSC165014 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(18E)-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] 2-[methyl(2-methylpropanoyl)amino]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C36H50ClN3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJIVUFYDGYNSNE-OTVZMKTJSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.277 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.248 |
| Compound Name | [(18E)-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] 2-[methyl(2-methylpropanoyl)amino]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 719.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.318 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 720.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.857212000000001 |
| Inchi | InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12? |
| Smiles | CC1C2CC(C(/C=C/C=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C(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 - 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