cyclo[DL-Ala-DL-Leu-DL-Val-DL-Pro-Gly-DL-Tyr-DL-Val-DL-Leu]
PubChem CID: 5317650
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Description | Constituent of the seeds of Annona glabra (pond apple). Glabrin C is found in alcoholic beverages and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18-[(4-hydroxyphenyl)methyl]-9-methyl-6,12-bis(2-methylpropyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C41H64N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDWIRDHTZAQZIO-UHFFFAOYSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -3.483 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.013 |
| Compound Name | cyclo[DL-Ala-DL-Leu-DL-Val-DL-Pro-Gly-DL-Tyr-DL-Val-DL-Leu] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.48 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.184013724137934 |
| Inchi | InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H,43,53)(H,44,51)(H,45,52)(H,46,57)(H,47,55)(H,48,54) |
| Smiles | CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)CC3=CC=C(C=C3)O)C(C)C)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients