chempirical

Sancycline

C21H22N2O7CAS 808-26-4414.41 g/mol

Open in Covalent MOL file
NHOH2NOOHOHOOHO
AlcoholAlkeneKetonePhenolTertiary amine

Properties

Molecular formula
C21H22N2O7
Molar mass
414.41 g/mol
Exact mass
414.1427 Da
Melting point
208 °C (decomposes)
logP
1.17Crippen estimate
Polar surface area
162.4 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
2
Stereocentres
S, S, R, Sin SMILES atom order

Identifiers

CAS number
808-26-4
SMILES
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C[C@H]3C[C@@H]12
InChIKey
XDVCLKFLRAWGIT-ADOAZJKMSA-N
InChI
InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24,26-27,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, [4S-(4α,4aα,5aα,12aα)]-
  • (4S,4aS,5aR,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
  • GS 2147
  • Bonomycin
  • 6-Demethyl-6-deoxytetracycline
  • 4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide
  • Norcycline

Work with Sancycline

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

Minocycline10118-90-875 % similar Minocycline hydrochloride13614-98-772 % similar (-)-Tetracycline60-54-870 % similar (-)-Tetracycline hydrochloride64-75-568 % similar Chlortetracycline57-62-563 % similar Demeclocycline hydrochloride64-73-362 % similar Chlortetracycline hydrochloride64-72-261 % similar Doxycycline564-25-058 % similar

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

Elsewhere

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