chempirical

Doxo-emch

C37H42N4O13CAS 151038-96-9750.76 g/mol

Open in Covalent MOL file
OOOHHOOOHOHNNHONOOOH2NOHO
AcetalAlcoholAlkeneAmideEtherImineKetoneLactamPhenolPrimary amine

Properties

Molecular formula
C37H42N4O13
Molar mass
750.76 g/mol
Exact mass
750.2748 Da
logP
1.23Crippen estimate
Polar surface area
271.3 Ų
H-bond donors / acceptors
7 / 15
Rotatable bonds
12
Stereocentres
S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number
151038-96-9
SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CO)=NN=C(O)CCCCCN1C(=O)C=CC1=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey
OBMJQRLIQQTJLR-FRTGXRTISA-N
InChI
InChI=1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/t17-,20-,22-,27-,32+,37-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, 2-[1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide
  • 1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, [1-[4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide, (2S-cis)-
  • 1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, [1-[(2S,4S)-4-[(3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl]-2-hydroxyethylidene]hydrazide
  • Doxorubicin-EMCH

Work with Doxo-emch

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

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

Elsewhere

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