chempirical

3-Formylrifamycin

C38H47NO13CAS 13292-22-3725.79 g/mol

Open in Covalent MOL file
OOOOHOHOHOONHOOHHOOO
AcetalAlcoholAldehydeAlkeneEsterEtherKetonePhenol

Properties

Molecular formula
C38H47NO13
Molar mass
725.79 g/mol
Exact mass
725.3047 Da
Melting point
180–185 °C (decomposes)
logP
5.22Crippen estimate
Polar surface area
221.9 Ų
H-bond donors / acceptors
6 / 13
Rotatable bonds
3
Stereocentres
S, S, S, S, R, R, R, S, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
13292-22-3
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)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
InChIKey
BBNQHOMJRFAQBN-UPZFVJMDSA-N
InChI
InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Rifamycin, 3-formyl-
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-8-carboxaldehyde, 1,2-dihydro-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-, 21-acetate
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.
  • 3-Formylrifamycin SV
  • 3-Formylrifampicin SV
  • Rifaldehyde
  • NCI 145-635
  • Rifamycin AF

Work with 3-Formylrifamycin

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

Rifampicin13292-46-181 % similar Rifapentine61379-65-579 % similar Rifaximin80621-81-472 % similar Rifamycin S13553-79-269 % similar Rifamycin O14487-05-964 % similar Rifamycin sodium14897-39-361 % similar Rifabutin72559-06-959 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook