cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe)
PubChem CID: 44559452
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe) |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | GAMOBFCKXWLTIY-SKOSDCFOSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Compound Name | cyclo-(Pro1-Trp-Leu-Thr-Pro2-Gly-Phe) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.406 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.406 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 798.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,9S,15S,18S,21S,24S)-3-benzyl-15-[(1R)-1-hydroxyethyl]-21-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.43341971034483 |
| Inchi | InChI=1S/C42H54N8O8/c1-24(2)19-30-38(54)48-36(25(3)51)42(58)50-18-9-15-33(50)39(55)44-23-35(52)45-32(20-26-11-5-4-6-12-26)41(57)49-17-10-16-34(49)40(56)47-31(37(53)46-30)21-27-22-43-29-14-8-7-13-28(27)29/h4-8,11-14,22,24-25,30-34,36,43,51H,9-10,15-21,23H2,1-3H3,(H,44,55)(H,45,52)(H,46,53)(H,47,56)(H,48,54)/t25-,30+,31+,32+,33+,34+,36+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6)O |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H54N8O8 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients