Rifamycin B ethylphenylamide

HCID 6444751

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Basic information

CAS: 16784-09-1
Standard SMILES: CCN(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)c1ccccc1
InChIKey: MMENVWWZIAKYIO-BDWRXWLSSA-N
Molecular formula: C47H58N2O13
Average molar mass: 859 g/mol
Monoisotopic mass: 858.39388991

Names & identifiers

Preferred name: Rifamycin B ethylphenylamide
IUPAC: [(9E,19E,21E)-27-[2-(N-ethylanilino)-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 ethylphenylamide16784-09-1Rifamycin, 4-O-(2-(ethylphenylamino)-2-oxoethyl)-NSC 146722BRN 5418783Acetamide, 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-ethyl-N-phenyl-, 21-acetate[(9E,19E,21E)-27-[2-(N-ethylanilino)-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[(9Z,19Z,21Z)-27-[2-(N-Ethylanilino)-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

Database identifiers

CAS: 16784-09-1
PubChem CID: 6444751

Properties

Computed structural properties

XLogP: 6.7
Topological polar surface area: 211 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 8
Heavy atoms: 62
Formal charge: 0
Complexity: 1,660

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