cyclo[Ala-Phe-Gly-Asn-Leu-Gly-Ser-Leu-Gly]
PubChem CID: 127042859
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| Compound Synonyms | CHEMBL3747478 |
|---|---|
| Topological Polar Surface Area | 325.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(2S,5S,11S,14S,20S,23S)-23-benzyl-11-(hydroxymethyl)-20-methyl-5,14-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C37H56N10O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRCOSKLJGKLFCJ-BLECARSGSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -1.138 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.171 |
| Compound Name | cyclo[Ala-Phe-Gly-Asn-Leu-Gly-Ser-Leu-Gly] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 816.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 816.413 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 816.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.899418524137934 |
| Inchi | InChI=1S/C37H56N10O11/c1-19(2)11-23-33(54)40-17-31(52)44-27(18-48)37(58)47-24(12-20(3)4)34(55)39-15-29(50)42-21(5)32(53)45-25(13-22-9-7-6-8-10-22)35(56)41-16-30(51)43-26(14-28(38)49)36(57)46-23/h6-10,19-21,23-27,48H,11-18H2,1-5H3,(H2,38,49)(H,39,55)(H,40,54)(H,41,56)(H,42,50)(H,43,51)(H,44,52)(H,45,53)(H,46,57)(H,47,58)/t21-,23-,24-,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CO)CC(C)C)CC(=O)N)CC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Urucurana (Plant) Rel Props:Source_db:cmaup_ingredients