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Reference substances

Reference substances

IUPAC name:
Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone

Inventory

EC number:
238-493-1
EC name:
Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone
CAS number:
14487-05-9
CAS number:
14487-05-9
Synonyms
Names:
Identifier:
IUPAC name
Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone
Identifier:
IUPAC name
Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone
Identifier:
other: SMILES notation
C3(C1=C4C(=C(C2=C1C5(C=C(C2=O)NC(=O)C(=CC=CC(C(C(C(C(C(C(C(C=COC3(C)O4)OC)C)OC(C)=O)C)O)C)O)C)C)OC(CO5)=O)O)C)=O
Identifier:
other: Molecular formula
C39H47NO14
Identifier:
other: InChl
InChI=1/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/f/h40H
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-4',6,23,29-tetraoxospiro[8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28), 2,4,9,19,21,25-heptaene-27,2'-[1,3]dioxolan]-13-yl acetate

Molecular and structural information

Molecular formula:
C39H47NO14
Molecular weight:
ca. 696
SMILES notation:
C[C@H]1/C=C/C=C(\C(=O)NC2=CC3(C4=C5C(=C(C(=C4C2=O)O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)OCC(=O)O3)/C
InChl:
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
Structural formula:
Chemical structure

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