Bisecurin I
[CAS# 8056-92-6]

Identification

• Name: Bisecurin I
• Synonyms: 1-[(3S,8R,9S,10R,13S,14S,17R)-17-Ethanoyl-17-Ethynyl-13-Methyl-2,3,6,7,8,9,10,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Ethanone; (8R,9S,13S,14S,17R)-17-Ethynyl-3-Methoxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Ol; Metrulen; Ovulen
• Molecular Formula: C₄₅H₅₈O₄
• Molecular Weight: 662.95
• CAS Registry Number: 8056-92-6
• SMILES: [C@H]34[C@H]2[C@@H]([C@@H]1C(=C[C@H](CC1)C(=O)C)CC2)CC[C@@]3([C@](CC4)(C(=O)C)C#C)C.[C@H]78[C@H]6[C@@H](C5=CC=C(OC)C=C5CC6)CC[C@@]7([C@@](O)(CC8)C#C)C
• InChI: 1S/C24H32O2.C21H26O2/c1-5-24(16(3)26)13-11-22-21-9-7-18-14-17(15(2)25)6-8-19(18)20(21)10-12-23(22,24)4;1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,14,17,19-22H,6-13H2,2-4H3;1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,19-,20+,21+,22-,23-,24+;17-,18-,19+,20+,21+/m01/s1
• InChIKey: AASAWNXPEPEGKH-PSLSKESDSA-N