Secapin
[CAS# 58694-50-1]

Identification

• Name: Secapin
• Synonyms: Secapin
• Molecular Formula: C₁₃₁H₂₁₃N₃₇O₃₁S₂
• Molecular Weight: 2866.47
• CAS Registry Number: 58694-50-1
• SMILES: [C@H]7(C(=O)OC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@H]1N(CCC1)C([C@H]2N(CCC2)C([C@@H](NC([C@@H](NC([C@H]3N(CCC3)C([C@H]4N(CCC4)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CC5=CC=C(O)C=C5)=O)[C@H](CC)C)=O)[C@H](CC)C)=O)CC(=O)O)=O)C(C)C)=O)=O)=O)CCCNC(=N)N)=O)C=S)=O)=O)=O)=O)CO)=O)CCCCN)=O)CC6=CC=CC=C6)=O)[C@H](CC)C)=O)CCCCN)=O)CC(=O)N)=O)CCCNC(=N)N)=O)N(CCC7)C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N)CS)=O)CCCNC(=N)N)=O)C(C)C)=O)[C@H](CC)C)=O)C(C)C)=O
• InChI: 1S/C131H213N37O31S2/c1-15-71(11)101(118(188)151-81(37-23-25-51-133)108(178)154-86(62-95(136)171)111(181)152-84(40-28-54-145-131(141)142)127(197)199-128(198)94-45-33-59-168(94)126(196)100(70(9)10)159-120(190)104(74(14)18-4)162-117(187)98(68(5)6)157-110(180)83(39-27-53-144-130(139)140)148-106(176)79(135)66-200)161-112(182)85(61-75-34-20-19-21-35-75)153-107(177)80(36-22-24-50-132)149-114(184)88(65-169)147-96(172)64-146-115(185)90-41-29-55-164(90)123(193)92-43-31-57-166(92)122(192)89(67-201)156-109(179)82(38-26-52-143-129(137)138)150-116(186)91-42-30-56-165(91)124(194)93-44-32-58-167(93)125(195)99(69(7)8)158-113(183)87(63-97(173)174)155-119(189)102(72(12)16-2)163-121(191)103(73(13)17-3)160-105(175)78(134)60-76-46-48-77(170)49-47-76/h19-21,34-35,46-49,67-74,78-94,98-104,169-170,200H,15-18,22-33,36-45,50-66,132-135H2,1-14H3,(H2,136,171)(H,146,185)(H,147,172)(H,148,176)(H,149,184)(H,150,186)(H,151,188)(H,152,181)(H,153,177)(H,154,178)(H,155,189)(H,156,179)(H,157,180)(H,158,183)(H,159,190)(H,160,175)(H,161,182)(H,162,187)(H,163,191)(H,173,174)(H4,137,138,143)(H4,139,140,144)(H4,141,142,145)/t71-,72-,73-,74-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,98-,99-,100-,101-,102-,103-,104-/m0/s1
• InChIKey: CJARBYBELTXTGO-WBHDHAESSA-N