Pseudostellarin A
PubChem CID: 10391309
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| Compound Synonyms | Pseudostellarin A |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S,9S,12S,15S)-12-[(4-hydroxyphenyl)methyl]-6-methyl-9-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H35N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBUMGRDLKHIWEI-KNTRFNDTSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.365 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.302 |
| Compound Name | Pseudostellarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 501.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 501.259 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 501.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.377854133333334 |
| Inchi | InChI=1S/C25H35N5O6/c1-14(2)11-18-23(34)27-15(3)22(33)26-13-21(32)30-10-4-5-20(30)25(36)29-19(24(35)28-18)12-16-6-8-17(31)9-7-16/h6-9,14-15,18-20,31H,4-5,10-13H2,1-3H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)/t15-,18-,19-,20-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients