cyclo[N(Me)Ala-Ala-ObPhe(S)-ObPhe(S)-OVal]
PubChem CID: 10875337
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,9S,13S,17S)-3,6,7-trimethyl-13,17-diphenyl-9-propan-2-yl-1,10,14-trioxa-4,7-diazacycloheptadecane-2,5,8,11,15-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H36N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRZLSSSUPGEMFV-BBASFHMESA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -4.533 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.432 |
| Compound Name | cyclo[N(Me)Ala-Ala-ObPhe(S)-ObPhe(S)-OVal] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.247 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8039688000000025 |
| Inchi | InChI=1S/C30H36N2O8/c1-18(2)27-29(36)32(5)20(4)28(35)31-19(3)30(37)39-24(22-14-10-7-11-15-22)17-25(33)38-23(16-26(34)40-27)21-12-8-6-9-13-21/h6-15,18-20,23-24,27H,16-17H2,1-5H3,(H,31,35)/t19-,20-,23-,24-,27-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@H](C(=O)N([C@H](C(=O)N1)C)C)C(C)C)C2=CC=CC=C2)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veronica Spuria (Plant) Rel Props:Source_db:cmaup_ingredients