3-(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)-1-[[(8R,9S,13S,14S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Ylidene]Amino]Thiourea
[CAS# 76841-57-1]

Identification

• Name: 3-(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)-1-[[(8R,9S,13S,14S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Ylidene]Amino]Thiourea
• Synonyms: 3-(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)-1-[[(8R,9S,13S,14S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Ylidene]Amino]Thiourea; 3-(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)-1-[[(8R,9S,13S,14S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Ylidene]Amino]Thiourea; 3-(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)-1-[[(8R,9S,13S,14S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Ylidene]Amino]Thiourea
• Molecular Formula: C₃₉H₃₅N₃O₆S
• Molecular Weight: 673.78
• CAS Registry Number: 76841-57-1
• SMILES: [C@H]39[C@H]1[C@@H](C2=C(CC1)C=C(O)C=C2)CC[C@@]3(/C(=N/NC(=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/C39H35N3O6S/c1-38-15-14-26-25-8-4-22(43)16-20(25)2-7-27(26)29(38)12-13-35(38)41-42-37(49)40-21-3-9-30-28(17-21)36(46)48-39(30)31-10-5-23(44)18-33(31)47-34-19-24(45)6-11-32(34)39/h3-6,8-11,16-19,26-27,29,43-45H,2,7,12-15H2,1H3,(H2,40,42,49)/b41-35+/t26-,27-,29+,38+/m1/s1
• InChIKey: LCPHNORCKAADNE-PWTOWLQRSA-N

Properties

• Density: 1.542g/cm³ (Cal.)