Normaytancyprine
PubChem CID: 44559322
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| Compound Synonyms | Normaytancyprine, ((1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-((2,3-dimethylcyclopropanecarbonyl)-methylamino)propanoate, [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate, CHEMBL447165 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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-[(2,3-dimethylcyclopropanecarbonyl)-methylamino]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C37H50ClN3O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUJBQBQAIZQWIV-UZTPMTCISA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.578 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.847 |
| Compound Name | Normaytancyprine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 731.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 731.318 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 732.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.774139023529414 |
| Inchi | InChI=1S/C37H50ClN3O10/c1-18-11-10-12-27(48-9)37(46)17-26(49-35(45)40-37)21(4)32-36(6,51-32)28(50-34(44)22(5)41(7)33(43)30-19(2)20(30)3)16-29(42)39-24-14-23(13-18)15-25(47-8)31(24)38/h10-12,14-15,19-22,26-28,30,32,46H,13,16-17H2,1-9H3,(H,39,42)(H,40,45)/b12-10+,18-11+/t19?,20?,21-,22+,26+,27-,28+,30?,32+,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)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C5C(C5C)C)\C)OC)(NC(=O)O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Putterlickia Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients