chempirical

Rifamycin S

C37H45NO12CAS 13553-79-2695.76 g/mol

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Properties

Molecular formula
C37H45NO12
Molar mass
695.76 g/mol
Exact mass
695.2942 Da
Melting point
180–182 °C
logP
4.47Crippen estimate
Polar surface area
198.5 Ų
H-bond donors / acceptors
4 / 12
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
13553-79-2
SMILES
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)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
InChIKey
BTVYFIMKUHNOBZ-ODRIEIDWSA-N
InChI
InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate
  • Rifomycin S
  • 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.
  • 1,4-Dideoxy-1,4-dihydro-1,4-dioxorifamycin
  • NSC 144130

Work with Rifamycin S

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 O14487-05-976 % similar 3-Formylrifamycin13292-22-369 % similar Rifabutin72559-06-969 % similar Rifampicin13292-46-163 % similar Rifapentine61379-65-561 % similar Rifaximin80621-81-461 % similar Rifamycin sodium14897-39-358 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook