| CAS Number | 19914-20-6 |
| Catalog Number | AG002BXQ(AGN-PC-0QQEMY) |
| Chemical Name | Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl] |
| IUPAC Name | (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| InChI | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 |
| InChI Key | UQCSETXJXJTMKO-UMURLBKASA-N |
| MDL Number | MFCD14635386 |
| Molecular Formula | C34H59N3O9 |
| Molecular Weight | 653.8470 |
| SMILES | CC[C@H](C)[C@@]1(N(C)C([C@@H](C(C)C)OC([C@]([H])(C(C)C)N(C)C([C@H](OC([C@@H](N(C([C@]([H])(OC1=O)C(C)C)=O)C)C(C)C)=O)C(C)C)=O)=O)=O)[H] |
| UNII | I1MZD05X9S |
| Synonyms | Enniatin B1,
UNII-I1MZD05X9S,
I1MZD05X9S,
19914-20-6,
Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl),
Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl],
CHEMBL446318,
ZINC49823175,
J-012868,
UNII-65DD690W0C component UQCSETXJXJTMKO-UMURLBKASA-N,
AIDS051941,
CID11262300,
|
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 653.425g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 653.858g/mol |
| Monoisotopic Mass | 653.425g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H301-H311-H331
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P280-P301+P310-P311
|
|
UN Code
|
UN 3462
|
Certificate of Analysis
Lot Number