Zcl646G7KJ

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Basic information

CAS: 57877-50-6
Standard SMILES: C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1.[Na+].[Na+]
InChIKey: FXCIWDZMMBMRMO-GDGAFVHRSA-N
Molecular formula: C88H102N8Na2O50P6+2
Average molar mass: 2,303.6 g/mol
Monoisotopic mass: 2,302.3905868

Names & identifiers

Preferred name: Zcl646G7KJ
IUPAC: disodium;tetrakis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide

Names & synonyms

ZCL646G7KJ57877-50-6UNII-ZCL646G7KJMetaphosphoric acid (H6P6O18), disodium salt, compd, with (4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-11-dioxo-2-naphthacenecarboxamide (1:4)

Database identifiers

CAS: 57877-50-6
PubChem CID: 54697250
UNII: ZCL646G7KJ

Properties

Computed structural properties

Topological polar surface area: 1,010 Å²
Hydrogen bond donors: 30
Hydrogen bond acceptors: 54
Rotatable bonds: 8
Heavy atoms: 154
Formal charge: 2
Complexity: 1,520

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Compound notes

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