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139504-50-0 | Maytansine, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-
CAS No: 139504-50-0 Catalog No: AG001B52 MDL No:
Product Description
Catalog Number:
AG001B52
Chemical Name:
Maytansine, N2'-deacetyl-N2'-(3-mercapto-1-oxopropyl)-
CAS Number:
139504-50-0
Molecular Formula:
C35H48ClN3O10S
Molecular Weight:
738.2877
IUPAC Name:
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate
InChI:
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1
InChI Key:
ANZJBCHSOXCCRQ-FKUXLPTCSA-N
SMILES:
SCCC(=O)N([C@H](C(=O)O[C@@H]1CC(=O)N(C)c2cc(C/C(=C/C=C\[C@H]([C@]3(C[C@@H]([C@H](C4[C@@]1(C)O4)C)OC(=O)N3)O)OC)/C)cc(c2Cl)OC)C)C
UNII:
DDZ29HGH0E
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
2
Exact Mass:
737.275g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
738.29g/mol
Monoisotopic Mass:
737.275g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
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