Rifamycin, 4-O-(2-(di-2-propenylamino)-2-oxoethyl)-

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Basic information

CAS: 17607-45-3
Standard SMILES: C=CCN(CC=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: MHTJOVRCLPHPDE-DKQCSNODSA-N
Molecular formula: C45H58N2O13
Average molar mass: 834.9 g/mol
Monoisotopic mass: 834.39388991

Names & identifiers

Preferred name: Rifamycin, 4-O-(2-(di-2-propenylamino)-2-oxoethyl)-
IUPAC: [(9E,19E,21E)-27-[2-[bis(prop-2-enyl)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, 4-O-(2-(di-2-propenylamino)-2-oxoethyl)-NSC 143431BRN 5418579NCI 143-431Acetamide, 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,N-diallyl-, 21-acetateAcetamide, N,N-diallyl-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)-, 21-acetateN,N-Diallyl-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)acetamide 21-acetate

Database identifiers

CAS: 17607-45-3
PubChem CID: 6444341

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 211 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 10
Heavy atoms: 60
Formal charge: 0
Complexity: 1,640

Related reactions

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Compound notes

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