cyclo[DL-Ala-DL-Pro-DL-Leu-DL-Pro-DL-Phe-DL-Pro-DL-Phe-DL-Phe]
PubChem CID: 5320752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 206.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C51H64N8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTDOASLXLMRACR-UHFFFAOYSA-N |
| Fcsp3 | 0.4901960784313725 |
| Logs | -3.878 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.0 |
| Compound Name | cyclo[DL-Ala-DL-Pro-DL-Leu-DL-Pro-DL-Phe-DL-Pro-DL-Phe-DL-Phe] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.485 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.485 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 917.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.35495617014925 |
| Inchi | InChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37-43H,13-15,22-31H2,1-3H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64) |
| Smiles | CC1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=CC=C7)CC(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients