N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-3-O-acetylursolamide
PubChem CID: 25111796
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| Compound Synonyms | CHEMBL270215, BDBM50225900, N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-3-O-acetylursolamide |
|---|---|
| Topological Polar Surface Area | 87.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P05227, P11511 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-(3-aminopropyl)piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C42H72N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUJKWMKQXCXZKK-BLNYKQIKSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.839 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.861 |
| Compound Name | N-{3-[4-(3-aminopropyl)piperazinyl]propyl}-3-O-acetylursolamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.56 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 681.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.929290599999997 |
| Inchi | InChI=1S/C42H72N4O3/c1-29-13-18-42(37(48)44-22-10-24-46-27-25-45(26-28-46)23-9-21-43)20-19-40(7)32(36(42)30(29)2)11-12-34-39(6)16-15-35(49-31(3)47)38(4,5)33(39)14-17-41(34,40)8/h11,29-30,33-36H,9-10,12-28,43H2,1-8H3,(H,44,48)/t29-,30+,33+,34-,35+,36+,39+,40-,41-,42+/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)OC(=O)C)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