chempirical

Rifamycin O

C39H47NO14CAS 14487-05-9753.80 g/mol

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AcetalAlcoholAlkeneEsterEtherKetoneLactonePhenol

Properties

Molecular formula
C39H47NO14
Molar mass
753.80 g/mol
Exact mass
753.2997 Da
logP
4.01Crippen estimate
Polar surface area
216.9 Ų
H-bond donors / acceptors
4 / 14
Rotatable bonds
2
Stereocentres
S, S, S, S, R, R, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
14487-05-9
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2(C=C(N=C(O)/C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2
InChIKey
RAFHKEAPVIWLJC-KQOHHTLASA-N
InChI
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Rifamycin, 4-O-(carboxymethyl)-1-deoxy-1,4-dihydro-4-hydroxy-1-oxo-, γ-lactone
  • Spiro[1,3-dioxolane-2,9′(6′H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan]-1′,4,6′,11′(2′H)-tetrone, 5′,17′,19′,21′-tetrahydroxy-23′-methoxy-2′,4′,12′,16′,18′,20′,22′-heptamethyl-, 21′-acetate
  • Rifomycin O
  • Acetic acid, [(1,2,6,9-tetrahydro-5,9,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,11-trioxo-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-9-yl)oxy]-, γ-lactone, 21-acetate
  • Spiro[1,3-dioxolane-2,9′(6′H)-[2,7](epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan], rifamycin deriv.
  • NSC 182391

Work with Rifamycin O

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rifamycin S13553-79-276 % similar 3-Formylrifamycin13292-22-364 % similar Rifabutin72559-06-964 % similar Rifampicin13292-46-160 % similar Rifapentine61379-65-558 % similar Rifaximin80621-81-457 % similar Rifamycin sodium14897-39-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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