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14897-39-3 | Rifamycin, sodium salt (1:1)
CAS No: 14897-39-3 Catalog No: AG001LAU MDL No:MFCD00056847
Product Description
Catalog Number:
AG001LAU
Chemical Name:
Rifamycin, sodium salt (1:1)
CAS Number:
14897-39-3
Molecular Formula:
C37H47NNaO12
Molecular Weight:
720.7584
MDL Number:
MFCD00056847
IUPAC Name:
sodium;(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-27-olate
InChI:
InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10+,14-13+,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1
InChI Key:
YVOFSHPIJOYKSH-NLYBMVFSSA-M
SMILES:
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)/N=C(/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)\O.[Na]
EC Number:
238-965-7
UNII:
32086GS35Z
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
3
Exact Mass:
719.292g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
719.76g/mol
Monoisotopic Mass:
719.292g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
204A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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