N-[(3R,6S,12R,15S,16S,19R,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-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: 162997118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | N-[(3R,6S,12R,15S,16S,19R,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-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 | 2.8 |
| Molecular Formula | C45H54N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGXCETJZBDTKRY-ITDJUSPCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.532 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.978 |
| Compound Name | N-[(3R,6S,12R,15S,16S,19R,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-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 | 866.396 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.396 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 867.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.503561171428574 |
| Inchi | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32-,33+,34+,36-,37+/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)C |
| Nring | 8.0 |
| 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 - 3. Outgoing r'ship
FOUND_INto/from Neonauclea Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients