N-[(3S,6R,12R,15S,16S,19S,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-16-methyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID: 162890424
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | N-[(3S,6R,12R,15S,16S,19S,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-16-methyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C44H52N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HESKXMPGUHYWGA-ZVQOTRPXSA-N |
| Fcsp3 | 0.4318181818181818 |
| Logs | -4.951 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.803 |
| Compound Name | N-[(3S,6R,12R,15S,16S,19S,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-16-methyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 852.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 852.381 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 852.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.508203909677423 |
| Inchi | InChI=1S/C44H52N8O10/c1-5-30-42(59)51-21-10-13-32(51)38(55)47-31(23-26-15-17-28(18-16-26)50(3)4)43(60)52-22-19-29(53)24-33(52)39(56)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(40(57)46-30)48-41(58)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25,30-33,35-36,54H,5,10,13,19,21-24H2,1-4H3,(H,46,57)(H,47,55)(H,48,58)(H,49,56)/t25-,30+,31-,32+,33+,35-,36-/m0/s1 |
| Smiles | CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N3CCC(=O)C[C@@H]3C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carex Pendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients