cyclo[OaIle-D-Pro-D-N(Me)Val-ObAla(2S-Me,3S-pentyl)-Val-N(Me)Val]
PubChem CID: 162904331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,9S,12S,13S,16R,19R)-3-[(2R)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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 | 7.0 |
| Molecular Formula | C37H64N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOBIBZDFHDCVHA-QZQKEFPXSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.861 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.887 |
| Compound Name | cyclo[OaIle-D-Pro-D-N(Me)Val-ObAla(2S-Me,3S-pentyl)-Val-N(Me)Val] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.472 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 692.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.147521800000002 |
| Inchi | InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25+,26-,27+,28+,29-,30+,31+/m1/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@H](C)CC)C(C)C)C)C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients