[(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl] 4-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexylamino]-4-Oxobutanoate
[CAS# 78232-36-7]

Identification

• Name: [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl] 4-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexylamino]-4-Oxobutanoate
• Synonyms: [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] 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 [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; 4-[6-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Hexylamino]-4-Keto-Butyric Acid [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester
• Molecular Formula: C₄₉H₅₃N₃O₉S
• Molecular Weight: 860.03
• CAS Registry Number: 78232-36-7
• SMILES: [C@H]39[C@H]1[C@@H](C2=C(CC1)C=C(O)C=C2)CC[C@@]3([C@@H](OC(=O)CCC(=O)NCCCCCCNC(=S)NC8=CC4=C(C5(OC4=O)C7=C(OC6=C5C=CC(=C6)O)C=C(O)C=C7)C=C8)CC9)C
• InChI: 1S/C49H53N3O9S/c1-48-21-20-34-33-12-8-30(53)24-28(33)6-11-35(34)37(48)16-17-43(48)60-45(57)19-18-44(56)50-22-4-2-3-5-23-51-47(62)52-29-7-13-38-36(25-29)46(58)61-49(38)39-14-9-31(54)26-41(39)59-42-27-32(55)10-15-40(42)49/h7-10,12-15,24-27,34-35,37,43,53-55H,2-6,11,16-23H2,1H3,(H,50,56)(H2,51,52,62)/t34-,35-,37+,43+,48+/m1/s1
• InChIKey: YQSULOORPKVMQL-HYJFRMKFSA-N

Properties

• Density: 1.425g/cm³ (Cal.)