cyclo-(Gly1-Ser-Pro2-Tyr2-Gly2-Tyr1-Pro1-Pro3)
PubChem CID: 11764306
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cyclo-(Gly1-Ser-Pro2-Tyr2-Gly2-Tyr1-Pro1-Pro3) |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,7S,13S,19S,22S,28S)-13-(hydroxymethyl)-22,28-bis[(4-hydroxyphenyl)methyl]-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C40H50N8O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALXRVCOFRNFMER-JNRWAQIZSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.611 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.125 |
| Compound Name | cyclo-(Gly1-Ser-Pro2-Tyr2-Gly2-Tyr1-Pro1-Pro3) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 818.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 818.36 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 818.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.795995474576272 |
| Inchi | InChI=1S/C40H50N8O11/c49-22-29-39(58)46-15-2-5-31(46)37(56)45-27(18-23-7-11-25(50)12-8-23)35(54)41-20-33(52)43-28(19-24-9-13-26(51)14-10-24)38(57)48-17-3-6-32(48)40(59)47-16-1-4-30(47)36(55)42-21-34(53)44-29/h7-14,27-32,49-51H,1-6,15-22H2,(H,41,54)(H,42,55)(H,43,52)(H,44,53)(H,45,56)/t27-,28-,29-,30-,31-,32-/m0/s1 |
| Smiles | C1C[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N2C1)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Triloba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Plumeria Obtusa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Source_db:cmaup_ingredients