(7S,9S)9-Acetyl-7,8,9,10-tetrahydro-6,7,9,11-tetrahydroxy-5,12-naphtacenedione

C₂₀H₁₆O₇CAS 60660-75-5368.34 g/mol

Open in Covalent MOL file

Alcohol Ketone Phenol

Properties

Molecular formula: C₂₀H₁₆O₇
Molar mass: 368.34 g/mol
Exact mass: 368.0896 Da
logP: 1.17Crippen estimate
Polar surface area: 132.1 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 1
Stereocentres: 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

60660-75-5

SMILES

CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O)O

InChIKey

ZUFQFGSMHXKORU-YUNKPMOVSA-N

InChI

InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3/t12-,20-/m0/s1

Weigh it out

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Names and synonyms

1 names

4-Demethoxydaunomycinone

Work with (7S,9S)9-Acetyl-7,8,9,10-tetrahydro-6,7,9,11-tetrahydroxy-5,12-naphtacenedione

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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