N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide
PubChem CID: 25111799
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| Compound Synonyms | CHEMBL264924, BDBM50225913, N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide |
|---|---|
| Topological Polar Surface Area | 81.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P11511 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C40H70N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMUZXPQETORSJB-NUMWABAPSA-N |
| Fcsp3 | 0.925 |
| Logs | -4.264 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.744 |
| Compound Name | N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-ursolamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.55 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 639.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.441561199999998 |
| Inchi | InChI=1S/C40H70N4O2/c1-28-12-17-40(35(46)42-21-9-23-44-26-24-43(25-27-44)22-8-20-41)19-18-38(6)30(34(40)29(28)2)10-11-32-37(5)15-14-33(45)36(3,4)31(37)13-16-39(32,38)7/h10,28-29,31-34,45H,8-9,11-27,41H2,1-7H3,(H,42,46)/t28-,29+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCN6CCN(CC6)CCCN |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all