cyclo[D-Ala-Val-Asn-Tyr-ObAla(3S-isooctyl)-D-Phe-Pro]
PubChem CID: 162859183
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(3R,7S,10S,13S,16S,19R,22S)-3-benzyl-10-[(4-hydroxyphenyl)methyl]-19-methyl-7-(6-methylheptyl)-2,5,9,12,15,18,21-heptaoxo-16-propan-2-yl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-13-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C46H65N7O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJNDDJVXTIZTOA-WYKFPGSISA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.706 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.669 |
| Compound Name | cyclo[D-Ala-Val-Asn-Tyr-ObAla(3S-isooctyl)-D-Phe-Pro] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 875.479 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 875.479 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 876.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.951955380952384 |
| Inchi | InChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6,8,11-13,16-17,22-26H2,1-5H3,(H2,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,57)/t29-,33+,34+,35-,36+,37+,40+/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](CC(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)CCCCCC(C)C)CC4=CC=C(C=C4)O)CC(=O)N)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients