cyclo[Ile-Pro-Phe-Pro-Phe-Pro-Leu]
PubChem CID: 76336135
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3120661 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12S,15S,21S,24S,27S)-3,12-dibenzyl-21-[(2S)-butan-2-yl]-24-(2-methylpropyl)-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C45H61N7O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNDYTKIEBKODPQ-YBHWYGJSSA-N |
| Fcsp3 | 0.5777777777777777 |
| Logs | -5.247 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.837 |
| Compound Name | cyclo[Ile-Pro-Phe-Pro-Phe-Pro-Leu] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.463 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.463 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 812.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.440863474576272 |
| Inchi | InChI=1S/C45H61N7O7/c1-5-29(4)38-45(59)52-24-14-21-37(52)42(56)48-34(27-31-17-10-7-11-18-31)44(58)51-23-13-20-36(51)41(55)47-33(26-30-15-8-6-9-16-30)43(57)50-22-12-19-35(50)40(54)46-32(25-28(2)3)39(53)49-38/h6-11,15-18,28-29,32-38H,5,12-14,19-27H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,53)/t29-,32-,33-,34-,35-,36-,37-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CC(C)C)CC5=CC=CC=C5)CC6=CC=CC=C6 |
| 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