CID 6450252
PubChem CID: 6450252
Connections displayed (default: 10).
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| Compound Synonyms | Frangulanine, 25350-22-5, (2S,3R)-2-(Dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide, Pentanamide, 2-(dimethylamino)-3-methyl-N-(3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-10,12,14,15-tetraen-4-yl)-, (3R-(3R*,4S*(2S*,3S*),7S*))- |
|---|---|
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H44N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULQXKOIGVXLOOC-VKKXVIDFSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.288 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.572 |
| Compound Name | CID 6450252 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.336 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.420374133333334 |
| Inchi | InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22+,23+,24+,25+/m1/s1 |
| Smiles | CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients