N-[3-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Propyl]-2-[[(10R,13S,17S)-17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-3-Ylidene]Amino]Oxyacetamide
[CAS# 75585-81-8]

Identification

• Name: N-[3-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Propyl]-2-[[(10R,13S,17S)-17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[a]Phenanthren-3-Ylidene]Amino]Oxyacetamide
• Synonyms: N-[3-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Propyl]-2-[[(10R,13S,17S)-17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Ylidene]Amino]Oxy-Acetamide; N-[3-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]Propyl]-2-[[(10R,13S,17S)-17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Ylidene]Amino]Oxyacetamide; N-[3-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Propyl]-2-[[(10R,13S,17S)-17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Ylidene]Amino]Oxy-Acetamide
• Molecular Formula: C₄₅H₅₀N₄O₈S
• Molecular Weight: 806.97
• CAS Registry Number: 75585-81-8
• SMILES: [C@]89(C(C7C([C@@]6(C(=CC(=N/OCC(=O)NCCCNC(=S)NC5=CC1=C(C2(OC1=O)C4=C(OC3=C2C=CC(=C3)O)C=C(O)C=C4)C=C5)\CC6)CC7)C)CC8)CC[C@@H]9O)C
• InChI: 1S/C45H50N4O8S/c1-43-16-14-27(20-25(43)4-8-30-32-12-13-39(52)44(32,2)17-15-33(30)43)49-55-24-40(53)46-18-3-19-47-42(58)48-26-5-9-34-31(21-26)41(54)57-45(34)35-10-6-28(50)22-37(35)56-38-23-29(51)7-11-36(38)45/h5-7,9-11,20-23,30,32-33,39,50-52H,3-4,8,12-19,24H2,1-2H3,(H,46,53)(H2,47,48,58)/b49-27-/t30?,32?,33?,39-,43-,44-/m0/s1
• InChIKey: GGBQMAXQUMJRNU-DDCQBVKZSA-N

Properties

• Density: 1.479g/cm³ (Cal.)