[2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[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# 78249-64-6]

Identification

• Name: [2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[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,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[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,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[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-Keto-2-[(8S,9S,10R,13S,14S,17S)-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Ethyl] Ester
• Molecular Formula: C₅₂H₅₉N₃O₁₀S
• Molecular Weight: 918.11
• CAS Registry Number: 78249-64-6
• SMILES: [C@H]79[C@H]1[C@@]([C@H](CC1)C(=O)COC(=O)CCC(=O)NCCCCCCNC(=S)NC6=CC2=C(C3(OC2=O)C5=C(OC4=C3C=CC(=C4)O)C=C(O)C=C5)C=C6)(CC[C@@H]7[C@@]8(C(=CC(=O)CC8)CC9)C)C
• InChI: 1S/C52H59N3O10S/c1-50-21-19-34(58)25-30(50)7-11-35-37-15-16-40(51(37,2)22-20-38(35)50)43(59)29-63-47(61)18-17-46(60)53-23-5-3-4-6-24-54-49(66)55-31-8-12-39-36(26-31)48(62)65-52(39)41-13-9-32(56)27-44(41)64-45-28-33(57)10-14-42(45)52/h8-10,12-14,25-28,35,37-38,40,56-57H,3-7,11,15-24,29H2,1-2H3,(H,53,60)(H2,54,55,66)/t35-,37-,38-,40+,50-,51-/m0/s1
• InChIKey: AWOHVXOREDQUGP-MXOFSWJHSA-N

Properties

• Density: 1.388g/cm³ (Cal.)