Rifamycin B butylethylamide

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Basic information

CAS: 38128-76-6
Standard SMILES: CCCCN(CC)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: IIGTXFDSGPRJHN-LDWDIQANSA-N
Molecular formula: C45H62N2O13
Average molar mass: 839 g/mol
Monoisotopic mass: 838.42519004

Names & identifiers

Preferred name: Rifamycin B butylethylamide
IUPAC: [(9E,19E,21E)-27-[2-[butyl(ethyl)amino]-2-oxoethoxy]-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-13-yl] acetate

Names & synonyms

Rifamycin B butylethylamideNSC143434BRN 541849438128-76-6Acetamide, 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-butyl-N-ethyl-, 21-acetate[[2-[butyl(ethyl)amino]-2-oxo-ethoxy]-tetrahydroxy-methoxy-heptamethyl-dioxo-[?]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-butyl-N-ethyl-

Database identifiers

CAS: 38128-76-6
PubChem CID: 6445650

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 211 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 10
Heavy atoms: 60
Formal charge: 0
Complexity: 1,590

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Compound notes

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