Trisequens
[CAS# 66100-41-2]

Identification

• Name: Trisequens
• Synonyms: Acetic Acid [(8R,9S,10R,13S,14S,17R)-17-Ethynyl-13-Methyl-3-Oxo-1,2,6,7,8,9,10,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-17-Yl] Ester; (8R,9S,13S,14S,17S)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,17-Diol; (8R,9S,13S,14S,16R,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,16,17-Triol; Acetic Acid [(8R,9S,10R,13S,14S,17R)-17-Ethynyl-3-Keto-13-Methyl-1,2,6,7,8,9,10,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-17-Yl] Ester; (8R,9S,13S,14S,17S)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,17-Diol; (8R,9S,13S,14S,16R,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthrene-3,16,17-Triol
• Molecular Formula: C₅₈H₇₆O₈
• Molecular Weight: 901.23
• CAS Registry Number: 66100-41-2
• SMILES: [C@H]34[C@H]2[C@@H]([C@@H]1C(=CC(=O)CC1)CC2)CC[C@@]3([C@@](OC(=O)C)(CC4)C#C)C.[C@H]78[C@H]6[C@@H](C5=CC=C(O)C=C5CC6)CC[C@@]7([C@@H](O)[C@H](O)C8)C.[C@H]%10%12[C@H]9[C@@]([C@@H](O)CC9)(CC[C@@H]%10C%11=CC=C(O)C=C%11CC%12)C
• InChI: 1S/C22H28O3.C18H24O3.C18H24O2/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3;1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h1,13,17-20H,5-12H2,2-3H3;3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t17-,18+,19+,20-,21-,22-;13-,14-,15+,16-,17+,18+;14-,15-,16+,17+,18+/m011/s1
• InChIKey: MPSOHXLZDRQABN-KOAPPJMKSA-N