cyclo[Ile-Tyr-Pro-Phe-Pro-Pro-Pro]
PubChem CID: 23584398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,15S,18S,24S,27S,30S)-15-benzyl-27-[(2S)-butan-2-yl]-24-[(4-hydroxyphenyl)methyl]-1,7,13,16,22,25,28-heptazapentacyclo[28.3.0.03,7.09,13.018,22]tritriacontane-2,8,14,17,23,26,29-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C44H57N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEUJHCJMKAEQNR-IFUGPJDHSA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -3.842 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.623 |
| Compound Name | cyclo[Ile-Tyr-Pro-Phe-Pro-Pro-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.427 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.427 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 812.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.50159067457627 |
| Inchi | InChI=1S/C44H57N7O8/c1-3-27(2)37-40(55)46-32(26-29-17-19-30(52)20-18-29)41(56)48-21-7-13-33(48)38(53)45-31(25-28-11-5-4-6-12-28)42(57)50-23-9-15-35(50)44(59)51-24-10-16-36(51)43(58)49-22-8-14-34(49)39(54)47-37/h4-6,11-12,17-20,27,31-37,52H,3,7-10,13-16,21-26H2,1-2H3,(H,45,53)(H,46,55)(H,47,54)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC6=CC=CC=C6)CC7=CC=C(C=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients