chempirical

Aclarubicin

C42H53NO15CAS 57576-44-0811.88 g/mol

Open in Covalent MOL file
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AcetalAlcoholEsterEtherKetonePhenolTertiary amine

Properties

Molecular formula
C42H53NO15
Molar mass
811.88 g/mol
Exact mass
811.3415 Da
Melting point
151–153 °C (decomposes)
logP
3.16Crippen estimate
Polar surface area
217.1 Ų
H-bond donors / acceptors
4 / 16
Rotatable bonds
9
Stereocentres
R, S, R, S, S, S, S, S, R, S, S, S, Rin 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
57576-44-0
SMILES
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
InChIKey
USZYSDMBJDPRIF-SVEJIMAYSA-N
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, (1R,2R,4S)-
  • 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-α-L-lyxo-hexopyranosyl]-3-(dimethylamino)-α-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1α,2β,4β)]-
  • Aclacinomycin A
  • Antibiotic MA 144A1
  • NSC 208734
  • Antibiotic 77-3082A
  • Antibiotic 3082A
  • Aclacur
  • Jaclacin

Work with Aclarubicin

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

Daunorubicin20830-81-335 % similar Pirarubicin72496-41-435 % similar Berubicin677017-23-135 % similar Doxorubicin23214-92-834 % similar Daunorubicin hydrochloride23541-50-634 % similar Epirubicin56420-45-234 % similar Doxorubicin hydrochloride25316-40-934 % similar Epirubicin hydrochloride56390-09-134 % similar

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

Elsewhere

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