| CAS Number | 2503-26-6 |
| Catalog Number | AG002Q88(AGN-PC-0R0R69) |
| Chemical Name | Cyclo[N-methyl-L-alanyl-β-alanyl-(2R)-2-hydroxy-4-methylpentanoyl-L-prolyl-L-isoleucyl-N-methyl-L-valyl] |
| IUPAC Name | (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| InChI | InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21-,22+,24-,25-/m0/s1 |
| InChI Key | GNBHVMBELHWUIF-VTSYCQLTSA-N |
| MDL Number | MFCD01745462 |
| Molecular Formula | C30H51N5O7 |
| Molecular Weight | 593.7552 |
| SMILES | O=C(N[C@]([C@@H](C)CC)([H])C(N(C)[C@@H](C(C)C)C(N(C)[C@H]1C)=O)=O)[C@@]2([H])N(CCC2)C([C@@H](CC(C)C)OC(CCNC1=O)=O)=O |
| UNII | 7R6CR62KFE |
| Synonyms | destruxin B,
Destruxin B,
UNII-7R6CR62KFE,
7R6CR62KFE,
NSC 236580,
2503-26-6,
BRN 0601704,
ZINC44280384,
C30H51N5O7,
C30-H51-N5-O7,
CID11124817,
.beta.-Alanine, N-[N-[N-[N-[1-(D-2-hydroxy-4-methyl-1-oxopentyl,
|
| Complexity | 1020 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 593.379g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 593.766g/mol |
| Monoisotopic Mass | 593.379g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 145A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number