cyclo[Ile-Pro-Tyr-Pro-Phe-Pro-Phe]
PubChem CID: 23584277
Connections displayed (default: 10).
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| Topological Polar Surface Area | 198.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12S,15S,21S,24S,27S)-3,24-dibenzyl-21-[(2S)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-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 | 4.9 |
| Molecular Formula | C48H59N7O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLIGMNGUSFAVFH-OLDVANGTSA-N |
| Fcsp3 | 0.4791666666666667 |
| Logs | -4.447 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.338 |
| Compound Name | cyclo[Ile-Pro-Tyr-Pro-Phe-Pro-Phe] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 861.443 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 861.443 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 862.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.761482771428572 |
| Inchi | InChI=1S/C48H59N7O8/c1-3-30(2)41-48(63)55-26-12-19-40(55)45(60)51-37(29-33-20-22-34(56)23-21-33)47(62)54-25-11-18-39(54)44(59)50-36(28-32-15-8-5-9-16-32)46(61)53-24-10-17-38(53)43(58)49-35(42(57)52-41)27-31-13-6-4-7-14-31/h4-9,13-16,20-23,30,35-41,56H,3,10-12,17-19,24-29H2,1-2H3,(H,49,58)(H,50,59)(H,51,60)(H,52,57)/t30-,35-,36-,37-,38-,39-,40-,41-/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)CC5=CC=CC=C5)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 - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients