[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Yl]-2-Oxoethyl] 4-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexylamino]-4-Oxobutanoate
[CAS# 78232-37-8]

Identification

• Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Yl]-2-Oxoethyl] 4-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexylamino]-4-Oxobutanoate
• Synonyms: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] 4-[6-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexylamino]-4-Oxo-Butanoate; 4-[6-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]Hexylamino]-4-Oxobutanoic Acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; 4-[6-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Hexylamino]-4-Keto-Butyric Acid [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-3-Keto-10,13-Dimethyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester
• Molecular Formula: C₅₂H₅₇N₃O₁₂S
• Molecular Weight: 948.10
• CAS Registry Number: 78232-37-8
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)(CC4)C(=O)COC(=O)CCC(=O)NCCCCCCNC(=S)NC9=CC5=C(C6(OC5=O)C8=C(OC7=C6C=CC(=C7)O)C=C(O)C=C8)C=C9)C
• InChI: 1S/C52H57N3O12S/c1-49-19-17-33(58)23-29(49)7-11-34-36-18-20-51(64,50(36,2)27-40(59)46(34)49)43(60)28-65-45(62)16-15-44(61)53-21-5-3-4-6-22-54-48(68)55-30-8-12-37-35(24-30)47(63)67-52(37)38-13-9-31(56)25-41(38)66-42-26-32(57)10-14-39(42)52/h8-10,12-14,17,19,23-26,34,36,40,46,56-57,59,64H,3-7,11,15-16,18,20-22,27-28H2,1-2H3,(H,53,61)(H2,54,55,68)/t34-,36-,40-,46+,49-,50-,51-/m0/s1
• InChIKey: IJQHRVSEFCIACN-OZPXAYTHSA-N

Properties

• Density: 1.46g/cm³ (Cal.)