cyclo[Lys-Pro-Pro-Val-Tyr-Pro-Tyr]
PubChem CID: 23584276
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,9S,12S,15S,21S,24S,27S)-9-(4-aminobutyl)-12,21-bis[(4-hydroxyphenyl)methyl]-24-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C44H60N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWWLXTBSRGKFHI-PEAOEFARSA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -3.603 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.503 |
| Compound Name | cyclo[Lys-Pro-Pro-Val-Tyr-Pro-Tyr] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 844.448 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 844.448 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 845.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.923841970491802 |
| Inchi | InChI=1S/C44H60N8O9/c1-26(2)37-41(58)48-33(25-28-14-18-30(54)19-15-28)43(60)50-21-5-9-34(50)39(56)47-32(24-27-12-16-29(53)17-13-27)38(55)46-31(8-3-4-20-45)42(59)52-23-7-11-36(52)44(61)51-22-6-10-35(51)40(57)49-37/h12-19,26,31-37,53-54H,3-11,20-25,45H2,1-2H3,(H,46,55)(H,47,56)(H,48,58)(H,49,57)/t31-,32-,33-,34-,35-,36-,37-/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCCCN)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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