Pseudostellarin B
PubChem CID: 10078303
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| Compound Synonyms | Pseudostellarin B |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,18S,24S,27S)-24-benzyl-18-[(2S)-butan-2-yl]-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C33H46N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFUNIUYCQLWNMO-BHUZBVAGSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -2.938 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.287 |
| Compound Name | Pseudostellarin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.344 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.344 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.059042044897962 |
| Inchi | InChI=1S/C33H46N8O8/c1-3-20(2)29-32(48)37-17-26(43)34-16-25(42)35-19-28(45)40-13-8-12-24(40)33(49)41-14-7-11-23(41)31(47)38-22(15-21-9-5-4-6-10-21)30(46)36-18-27(44)39-29/h4-6,9-10,20,22-24,29H,3,7-8,11-19H2,1-2H3,(H,34,43)(H,35,42)(H,36,46)(H,37,48)(H,38,47)(H,39,44)/t20-,22-,23-,24-,29-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients