cyclo[Ala-Ile-Gln-Ile-Pro-Tyr-Pro]
PubChem CID: 46210324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 249.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,6S,12S,15S,18S,21S,24S)-12,18-bis[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,11,14,17,20,23-heptaoxo-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosan-15-yl]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C39H58N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABLJJFBJJTYMSL-PDQUOMEKSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -2.567 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.787 |
| Compound Name | cyclo[Ala-Ile-Gln-Ile-Pro-Tyr-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.433 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 782.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.649113714285716 |
| Inchi | InChI=1S/C39H58N8O9/c1-6-21(3)31-37(54)42-26(16-17-30(40)49)34(51)45-32(22(4)7-2)39(56)47-19-9-11-29(47)36(53)43-27(20-24-12-14-25(48)15-13-24)38(55)46-18-8-10-28(46)35(52)41-23(5)33(50)44-31/h12-15,21-23,26-29,31-32,48H,6-11,16-20H2,1-5H3,(H2,40,49)(H,41,52)(H,42,54)(H,43,53)(H,44,50)(H,45,51)/t21-,22-,23-,26-,27-,28-,29-,31-,32-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)C)CC4=CC=C(C=C4)O)[C@@H](C)CC)CCC(=O)N |
| Nring | 4.0 |
| 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