cyclo[OVal-D-Pro-D-N(Me)Val-ObAla(2S-Me,3S-pentyl)-Val-N(Me)Val]
PubChem CID: 162986309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6S,9S,12S,13S,16R,19R)-7,12,17-trimethyl-13-pentyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C36H62N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJYQPLSJYQMFHT-OWCZDTJQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.243 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.056 |
| Compound Name | cyclo[OVal-D-Pro-D-N(Me)Val-ObAla(2S-Me,3S-pentyl)-Val-N(Me)Val] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.457 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.457 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 678.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9060544 |
| Inchi | InChI=1S/C36H62N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h20-30H,13-19H2,1-12H3,(H,37,41)/t24-,25+,26-,27-,28+,29-,30-/m0/s1 |
| Smiles | CCCCC[C@H]1[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@@H]2C(=O)N([C@@H](C(=O)O1)C(C)C)C)C(C)C)C(C)C)C)C(C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammopiptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients