| CAS Number | 81552-33-2 |
| Catalog Number | AG005JUA(AGN-PC-09M7R9) |
| Chemical Name | Concanamycin B |
| IUPAC Name | [6-[2-[4-(10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate |
| InChI | InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52) |
| InChI Key | AQXXGIBOZQZSAT-UHFFFAOYSA-N |
| MDL Number | MFCD01731919 |
| Molecular Formula | C45H73NO14 |
| Molecular Weight | 852.0594 |
| SMILES | C[C@H](/C=C(C)/C=C1OC)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=CC=C[C@H](OC)[C@]([C@@H](C)[C@@H](O)[C@H](C)[C@@](O)(C[C@@H](O[C@@]2([H])C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]3C)O[C@@H]3/C=C/C)([H])OC1=O |
| Synonyms | concanamycin B,
Concanamycin B,
81552-33-2,
AC1MWFXO,
CTK8F8765,
[6-[2-[4-(10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate,
8-Deethyl-8-methylconcanamycin A,
C45-H73-N-O14,
CID3698887,
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| Complexity | 1560 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 851.503g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 60 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 852.072g/mol |
| Monoisotopic Mass | 851.503g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 226A^2 |
| Undefined Atom Stereocenter Count | 18 |
| Undefined Bond Stereocenter Count | 5 |
| XLogP3 | 5.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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