cyclo[Gly-Thr-Leu-Pro-Ser-Pro-Phe-Leu]
PubChem CID: 10328048
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,6S,12S,15S,21S,24S,27S)-24-benzyl-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-12,21-bis(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C40H60N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWLMDVRFGKXJCT-ULXAVAOSSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.698 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.937 |
| Compound Name | cyclo[Gly-Thr-Leu-Pro-Ser-Pro-Phe-Leu] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.443 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.443 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.822940924137932 |
| Inchi | InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudostellaria Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients