cyclo[Ala-Pro-Trp-Val-Trp-Leu-Pro-Trp]
PubChem CID: 10629892
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL16431734 |
|---|---|
| Topological Polar Surface Area | 263.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,15S,18S,21S,24S,27S)-6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C57H69N11O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFHJBYMOXXILNJ-QZXOGLPTSA-N |
| Fcsp3 | 0.4385964912280701 |
| Logs | -4.239 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.698 |
| Compound Name | cyclo[Ala-Pro-Trp-Val-Trp-Leu-Pro-Trp] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1035.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1035.53 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 1036.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.954732336842106 |
| Inchi | InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71)/t33-,43-,44-,45-,46-,47-,48-,49-/m0/s1 |
| Smiles | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CNC5=CC=CC=C54)CC(C)C)CC6=CNC7=CC=CC=C76)C(C)C)CC8=CNC9=CC=CC=C98 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients