cyclo(Pro1-Pro2-Ala3-Gly4-Leu5-Ala6-Thr7-Phe8)
PubChem CID: 53359111
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| Compound Synonyms | CHEMBL1813223, cyclo(Pro1-Pro2-Ala3-Gly4-Leu5-Ala6-Thr7-Phe8) |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C37H54N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKRIPUNIGXPSBL-KHWWGHEUSA-N |
| Fcsp3 | 0.6216216216216216 |
| Rotatable Bond Count | 5.0 |
| Compound Name | cyclo(Pro1-Pro2-Ala3-Gly4-Leu5-Ala6-Thr7-Phe8) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.401 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 754.401 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 754.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.149915422222225 |
| Inchi | InChI=1S/C37H54N8O9/c1-20(2)17-25-33(50)39-22(4)32(49)43-30(23(5)46)35(52)42-26(18-24-11-7-6-8-12-24)36(53)45-16-10-14-28(45)37(54)44-15-9-13-27(44)34(51)40-21(3)31(48)38-19-29(47)41-25/h6-8,11-12,20-23,25-28,30,46H,9-10,13-19H2,1-5H3,(H,38,48)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,49)/t21-,22-,23+,25-,26-,27-,28-,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)[C@@H](C)O)C)CC(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients