CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
CAS: 60-54-8
Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

Molecular Processing

Molecular formula
C22H24N2O8
Molecular weight
444.44
Exact mass
444.1533
XLogP
-0.37
TPSA
181.62
H-bond donors
6
H-bond acceptors
9
Rotatable bonds
2
Heavy atoms
32
Rings
4
Aromatic rings
1
Saturated rings
1
Aliphatic rings
3
Stereo centers
5
Undefined stereo
5
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.409
Molar refractivity
110.11

Supplementary Information

InChIKey: NWXMGUDVXFXRIG-WESIUVDSSA-N
Synonyme
tetracycline60-54-8DeschlorobiomycinTsiklomitsinTetraciclinaTetracyclinumSumycinAbramycinAmbramycinPanmycinTetracyclinTetracynCycloparLiquamycinOmegamycinTetrazyklinAchromycin VAgromicinaAmbramicinaCriseociclinaPurocyclinaTetradecinTetraverineTsiklomistsinVetacyclinumTetrabonTetrafilCefracyclineAbricyclineBiocycline
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