4-[2-[8-(Aminocarbonyl)-5a-chloro-10-(dimethylamino)-5,5a,6,6a,7,10,10a,11,11a,12-decahydro-4,6a,9-trihydroxy-5,6,7-trioxo-1-naphthacenyl]diazenyl]benzenesulfonic acid

HCID 165366209

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Basic information

CAS: 120600-83-1
Standard SMILES: CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3(Cl)C(=O)c4c(O)ccc(N=Nc5ccc(S(=O)(=O)O)cc5)c4CC3CC12
InChIKey: QZHXHTPALXLTME-UHFFFAOYSA-N
Molecular formula: C27H25ClN4O10S
Average molar mass: 633 g/mol
Monoisotopic mass: 632.0979919

Names & identifiers

Preferred name: 4-[2-[8-(Aminocarbonyl)-5a-chloro-10-(dimethylamino)-5,5a,6,6a,7,10,10a,11,11a,12-decahydro-4,6a,9-trihydroxy-5,6,7-trioxo-1-naphthacenyl]diazenyl]benzenesulfonic acid
IUPAC: 4-[[8-carbamoyl-5a-chloro-10-(dimethylamino)-4,6a,7-trihydroxy-5,6,9-trioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]diazenyl]benzenesulfonic acid

Names & synonyms

DTXSID401099274120600-83-14-[2-[8-(Aminocarbonyl)-5a-chloro-10-(dimethylamino)-5,5a,6,6a,7,10,10a,11,11a,12-decahydro-4,6a,9-trihydroxy-5,6,7-trioxo-1-naphthacenyl]diazenyl]benzenesulfonic acid

Database identifiers

CAS: 120600-83-1
PubChem CID: 165366209
DTXSID: DTXSID401099274
EC Number: 601-725-0

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 246 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 13
Rotatable bonds: 5
Heavy atoms: 43
Formal charge: 0
Complexity: 1,400

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