Gitalin (amorphous)
PubChem CID: 131750165
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| Compound Synonyms | Gitalin (amorphous), Gitalin, Gitalinum, Gitalina amorfa, Gitaline amorphe, Gitalinum amorphum, Gitalina amorfa [INN-Spanish], Gitaline amorphe [INN-French], 1405-76-1, Gitalinum amorphum [INN-Latin], EINECS 215-784-1, (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid, APSWDBKJUOEMOA-MTEWDWANSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Deep Smiles | NCC=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)N[C@H]C=O)O))CC=O)N))))))[C@H]CC))C)))))CCC)C))))))C))))[C@H]O)C)))))[C@H]CC))C |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H56N8O10 |
| Inchi Key | APSWDBKJUOEMOA-MTEWDWANSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | gitalin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)NC, CC(=O)O, CC(N)=O, CN, CNC(C)=O, CO |
| Compound Name | Gitalin (amorphous) |
| Exact Mass | 700.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.412 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 700.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H56N8O10/c1-9-15(5)23(37-22(42)13-32)29(46)39-25(18(8)40)30(47)34-17(7)26(43)35-19(11-14(3)4)27(44)38-24(16(6)10-2)28(45)36-20(31(48)49)12-21(33)41/h14-20,23-25,40H,9-13,32H2,1-8H3,(H2,33,41)(H,34,47)(H,35,43)(H,36,45)(H,37,42)(H,38,44)(H,39,46)(H,48,49)/t15-,16-,17-,18+,19-,20-,23-,24-,25-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CN |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788172361266