N-[(3S,8S,14R,17R,18R,21R,24S)-3-[[4-(dimethylamino)phenyl]methyl]-14-ethyl-6,18-dimethyl-2,7,13,16,20,23,26-heptaoxo-21-phenyl-19-oxa-1,6,12,15,22-pentazatricyclo[22.4.0.08,12]octacosan-17-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID: 162953284
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | N-[(3S,8S,14R,17R,18R,21R,24S)-3-[[4-(dimethylamino)phenyl]methyl]-14-ethyl-6,18-dimethyl-2,7,13,16,20,23,26-heptaoxo-21-phenyl-19-oxa-1,6,12,15,22-pentazatricyclo[22.4.0.08,12]octacosan-17-yl]-3-hydroxypyridine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C47H58N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLNUPSVMIYRZSM-UZJULLFFSA-N |
| Fcsp3 | 0.4680851063829787 |
| Logs | -4.17 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.917 |
| Compound Name | N-[(3S,8S,14R,17R,18R,21R,24S)-3-[[4-(dimethylamino)phenyl]methyl]-14-ethyl-6,18-dimethyl-2,7,13,16,20,23,26-heptaoxo-21-phenyl-19-oxa-1,6,12,15,22-pentazatricyclo[22.4.0.08,12]octacosan-17-yl]-3-hydroxypyridine-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.428 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 895.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.834790476923079 |
| Inchi | InChI=1S/C47H58N8O10/c1-6-34-45(62)54-23-11-14-35(54)46(63)53(5)24-20-31(26-29-16-18-32(19-17-29)52(3)4)44(61)55-25-21-33(56)27-36(55)41(58)51-39(30-12-8-7-9-13-30)47(64)65-28(2)38(42(59)49-34)50-43(60)40-37(57)15-10-22-48-40/h7-10,12-13,15-19,22,28,31,34-36,38-39,57H,6,11,14,20-21,23-27H2,1-5H3,(H,49,59)(H,50,60)(H,51,58)/t28-,31-,34-,35+,36+,38-,39-/m1/s1 |
| Smiles | CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC[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 | 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 - 3. Outgoing r'ship
FOUND_INto/from Neonauclea Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients