Rifamycin B methylpropylamide

HCID 6444752

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Basic information

CAS: 16784-10-4
Standard SMILES: CCCN(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)C(C)(O/C=C/C(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)/C=C/C=C(\C)C(=O)N2)O4
InChIKey: RCRKUTFIUCSOQL-BJQBTZJYSA-N
Molecular formula: C43H58N2O13
Average molar mass: 810.9 g/mol
Monoisotopic mass: 810.39388991

Names & identifiers

Preferred name: Rifamycin B methylpropylamide
IUPAC: [(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(propyl)amino]-2-oxoethoxy]-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
English name: 4-O-[2-(Methylpropylamino)-2-oxoethyl]rifamycin
Molecular formula: C43H58N2O13
Molecular weight: 810.94

Names & synonyms

16784-10-4NSC143427Rifamycin B methylpropylamideNCI 143-427BRN 54183394-O-[2-(Methylpropylamino)-2-oxoethyl]rifamycinAcetamide, 2-((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-N-methyl-N-propyl-, 21-acetateRifamycin, 4-O-(2-(methylpropylamino)-2-oxoethyl)-[tetrahydroxy-methoxy-heptamethyl-[2-[methyl(propyl)amino]-2-oxo-ethoxy]-dioxo-[?]yl] acetate[(9E,19E,21E)-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-27-[2-[methyl(propyl)amino]-2-oxoethoxy]-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] acetateAcetamide, 2-[[(14E)-21-(acetyloxy)-1,2-dihydro-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-9-yl]oxy]-N-methyl-N-propyl-Rifamycin, 4-O-[2-(methylpropylamino)-2-oxoethyl]- (9CI)

Database identifiers

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 211 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 8
Heavy atoms: 58
Formal charge: 0
Complexity: 1,550

Physicochemical properties

Boiling point: 927.4 · 927.4±65.0 °C(Predicted)
Density: 1.3 · 1.30±0.1 g/cm3(Predicted)
pka: 4.96 · 4.96±0.70(Predicted)

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