trisodium; 4-(chloranylsulfamoyl)benzoate; dodecyl sulfate; (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal; [(13S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Systemtic Name: trisodium; 4-(chloranylsulfamoyl)benzoate; dodecyl sulfate; (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal; [(13S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate Openeye Name: trisodium; 4-(chlorosulfamoyl)benzoate; dodecyl sulfate; [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal CAS Name: trisodium; benzoic acid [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester; 4-(chlorosulfamoyl)benzoate; dodecyl sulfate; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hexanal IUPAC Name: trisodium; 4-(chlorosulfamoyl)benzoate; dodecyl sulfate; [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal Traditional Name: trisodium; benzoic acid [(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester; 4-(chlorosulfamoyl)benzoate; lauryl sulfate; (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexanal Formula: C56H80ClNNa3O22S2+ MolecularWeight: 1287.78021

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOS(=O)(=O)[O-].CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5.C1=CC(=CC=C1C(=O)[O-])S(=O)(=O)NCl.C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O.[Na+].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCOS(=O)(=O)[O-].C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5.C1=CC(=CC=C1C(=O)[O-])S(=O)(=O)NCl.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O.[Na+].[Na+].[Na+]

InChI

InChI=1S/C25H28O3.C12H22O11.C12H26O4S.C7H6ClNO4S.3Na/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-9-14(12,13)6-3-1-5(2-4-6)7(10)11;;;/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3;1,4-12,14-21H,2-3H2;2-12H2,1H3,(H,13,14,15);1-4,9H,(H,10,11);;;/q;;;;3*+1/p-2/t20?,21?,22?,23-,25-;4-,5+,6+,7+,8-,9-,10+,11+,12-;;;;;/m00...../s1