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16846-24-5 | Leucomycin V, 3-acetate 4B-(3-methylbutanoate)
CAS No: 16846-24-5 Catalog No: AG001Y2Q MDL No:MFCD00210320
Product Description
Catalog Number:
AG001Y2Q
Chemical Name:
Leucomycin V, 3-acetate 4B-(3-methylbutanoate)
CAS Number:
16846-24-5
Molecular Formula:
C42H69NO15
Molecular Weight:
827.9950
MDL Number:
MFCD00210320
IUPAC Name:
[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
InChI:
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChI Key:
XJSFLOJWULLJQS-NGVXBBESSA-N
SMILES:
O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C
EC Number:
240-871-6
UNII:
HV13HFS217
Properties
Complexity:
1390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
16
Defined Bond Stereocenter Count:
2
Exact Mass:
827.467g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
828.006g/mol
Monoisotopic Mass:
827.467g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
206A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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