BETA-ENDORPHIN (EQUINE)

79495-86-6

MFCD00151074

C154 H248 N42 O44 S

3423.97

InChI=1S/C154H248N42O44S/c1-16-82(9)123(150(235)181-98(43-28-33-60-159)133(218)185-108(69-116(163)205)138(223)170-84(11)127(212)182-107(68-91-71-165-78-169-91)143(228)177-95(40-25-30-57-156)131(216)174-94(39-24-29-56-155)130(215)168-74-120(209)172-102(154(239)240)50-53-115(162)204)193-151(236)124(83(10)17-2)192-128(213)85(12)171-139(224)109(70-117(164)206)184-132(217)96(41-26-31-58-157)176-142(227)106(67-89-37-22-19-23-38-89)183-140(225)103(63-79(3)4)187-152(237)125(86(13)200)194-149(234)122(81(7)8)191-144(229)104(64-80(5)6)186-148(233)113-44-34-61-196(113)153(238)126(87(14)201)195-137(222)99(49-52-114(161)203)178-145(230)110(75-197)188-134(219)97(42-27-32-59-158)175-135(220)100(51-54-121(210)211)179-146(231)111(76-198)190-147(232)112(77-199)189-136(221)101(55-62-241-15)180-141(226)105(66-88-35-20-18-21-36-88)173-119(208)73-166-118(207)72-167-129(214)93(160)65-90-45-47-92(202)48-46-90/h18-23,35-38,45-48,71,78-87,93-113,122-126,197-202H,16-17,24-34,39-44,49-70,72-77,155-160H2,1-15H3,(H2,161,203)(H2,162,204)(H2,163,205)(H2,164,206)(H,165,169)(H,166,207)(H,167,214)(H,168,215)(H,170,223)(H,171,224)(H,172,209)(H,173,208)(H,174,216)(H,175,220)(H,176,227)(H,177,228)(H,178,230)(H,179,231)(H,180,226)(H,181,235)(H,182,212)(H,183,225)(H,184,217)(H,185,218)(H,186,233)(H,187,237)(H,188,219)(H,189,221)(H,190,232)(H,191,229)(H,192,213)(H,193,236)(H,194,234)(H,195,222)(H,210,211)(H,239,240)/t82-,83-,84-,85-,86+,87+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-/m0/s1

InChIKey=XWZZJSNGTXUROZ-KZEHRRGMSA-N

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](Cc5ccc(cc5)O)N

H bond donor:48

H bond acceptor:86

XLogP3:0.0

Bulk/Fine:F