chempirical

Berubicin

C34H35NO11CAS 677017-23-1633.65 g/mol

Open in Covalent MOL file
OOHOOOOOHOOHHONH2O
AcetalAlcoholEtherKetonePhenolPrimary amine

Properties

Molecular formula
C34H35NO11
Molar mass
633.65 g/mol
Exact mass
633.2210 Da
logP
2.23Crippen estimate
Polar surface area
195.1 Ų
H-bond donors / acceptors
5 / 12
Rotatable bonds
8
Stereocentres
S, S, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
677017-23-1
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OCC6=CC=CC=C6
InChIKey
FIGNGSHKNAHTSH-JJMFXPFOSA-N
InChI
InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Wp 769

Work with Berubicin

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

Pirarubicin72496-41-478 % similar Doxorubicin23214-92-878 % similar Epirubicin56420-45-278 % similar Doxorubicin hydrochloride25316-40-976 % similar Epirubicin hydrochloride56390-09-176 % similar Daunorubicin20830-81-366 % similar Daunorubicin hydrochloride23541-50-664 % similar Nemorubicin108852-90-063 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook