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13292-22-3 | Rifamycin, 3-formyl-
CAS No: 13292-22-3 Catalog No: AG0011E9 MDL No:MFCD01729454
Product Description
Catalog Number:
AG0011E9
Chemical Name:
Rifamycin, 3-formyl-
CAS Number:
13292-22-3
Molecular Formula:
C38H47NO13
Molecular Weight:
725.7787
MDL Number:
MFCD01729454
IUPAC Name:
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-formyl-2,15,17,27,29-pentahydroxy-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-13-yl] acetate
InChI:
InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChI Key:
BBNQHOMJRFAQBN-UPZFVJMDSA-N
SMILES:
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(O)c(C=O)c(c(c2c(c3C)O)O)NC(=O)/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
Properties
Complexity:
1410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
3
Exact Mass:
725.305g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
725.788g/mol
Monoisotopic Mass:
725.305g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
218A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Desacetyl-rifamycins: preparation and antibacterial properties. | Experientia 19680315 |
| New derivatives of rifamycin SV. | Antimicrobial agents and chemotherapy 19650101 |
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