Benzoic acid, 2-hydroxy-5-sulfo-, compd. with (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)

CAS Registry Number®

60683-15-0
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CAS Name

Benzoic acid, 2-hydroxy-5-sulfo-, compd. with (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)

Molecular Formula

C22H24N2O8.C7H6O6S

Cite this Page

Benzoic acid, 2-hydroxy-5-sulfo-, compd. with (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=60683-15-0 (retrieved 2024-05-17) (CAS RN: 60683-15-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H24N2O8.C7H6O6S/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1-3,8H,(H,9,10)(H,11,12,13)/t7-,10+,14+,15-,17-,22-;/m0./s1

InChIKey

InChIKey=JZNAMZVXOYKVJJ-CVHRZJFOSA-N

SMILES

O[C@]12[C@]([C@H](N(C)C)C(O)=C(C(N)=O)C1=O)([C@@H](O)[C@]3(C(=C2O)C(=O)C=4C([C@@H]3C)=CC=CC4O)[H])[H].C(O)(=O)C1=CC(S(=O)(=O)O)=CC=C1O

Canonical SMILES

O=C(O)C1=CC(=CC=C1O)S(=O)(=O)O.O=C(N)C=1C(=O)C2(O)C(O)=C3C(=O)C=4C(O)=CC=CC4C(C)C3C(O)C2C(C1O)N(C)C

Other Names for this Substance

  • Benzoic acid, 2-hydroxy-5-sulfo-, compd. with (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)
  • Benzoic acid, 2-hydroxy-5-sulfo-, compd. with [4S-(4α,4aα,5α,5aα,6α,12aα)]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide (1:1)
  • Salicylic acid, 5-sulfo-, compd. with 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, [4S-(4α,4aα,5α,5aα,6α,12aα)]-, mono(2-hydroxy-5-sulfobenzoate) (salt)
  • 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-, mono(2-hydroxy-5-sulfobenzoate) (salt)

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Deleted or Replaced CAS Registry Numbers

3220-00-6, 36003-53-9

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