DUMORELIN

105953-59-1

MFCD09837737

C218 H363 N73 O67

5078.71

InChI=1S/C218H363N73O67/c1-25-108(17)169(289-176(322)114(23)255-195(341)147(91-166(314)315)272-175(321)111(20)253-177(323)121(221)86-117-50-54-119(297)55-51-117)210(356)282-144(87-116-40-28-27-29-41-116)203(349)291-171(115(24)296)212(358)283-146(90-159(228)305)202(348)287-152(100-295)207(353)277-143(88-118-52-56-120(298)57-53-118)200(346)265-128(48-38-78-246-217(238)239)184(330)264-124(43-31-33-73-220)194(340)288-168(107(15)16)209(355)280-138(81-102(5)6)181(327)251-96-163(309)257-131(59-66-154(223)300)188(334)275-141(84-105(11)12)198(344)285-149(97-292)205(351)256-113(22)174(320)260-126(46-36-76-244-215(234)235)183(329)263-123(42-30-32-72-219)186(332)274-140(83-104(9)10)197(343)276-139(82-103(7)8)196(342)270-135(62-69-157(226)303)193(339)279-148(92-167(316)317)204(350)290-170(109(18)26-2)211(357)281-142(85-106(13)14)199(345)286-150(98-293)206(352)266-129(49-39-79-247-218(240)241)185(331)268-133(60-67-155(224)301)190(336)267-130(58-65-153(222)299)179(325)250-95-162(308)258-132(63-70-164(310)311)189(335)284-151(99-294)208(354)278-145(89-158(227)304)201(347)271-134(61-68-156(225)302)191(337)269-136(64-71-165(312)313)192(338)262-122(44-34-74-242-213(230)231)178(324)249-94-161(307)252-110(19)172(318)259-125(45-35-75-243-214(232)233)182(328)254-112(21)173(319)261-127(47-37-77-245-216(236)237)187(333)273-137(80-101(3)4)180(326)248-93-160(229)306/h27-29,40-41,50-57,101-115,121-152,168-171,292-298H,25-26,30-39,42-49,58-100,219-221H2,1-24H3,(H2,222,299)(H2,223,300)(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H,248,326)(H,249,324)(H,250,325)(H,251,327)(H,252,307)(H,253,323)(H,254,328)(H,255,341)(H,256,351)(H,257,309)(H,258,308)(H,259,318)(H,260,320)(H,261,319)(H,262,338)(H,263,329)(H,264,330)(H,265,346)(H,266,352)(H,267,336)(H,268,331)(H,269,337)(H,270,342)(H,271,347)(H,272,321)(H,273,333)(H,274,332)(H,275,334)(H,276,343)(H,277,353)(H,278,354)(H,279,339)(H,280,355)(H,281,357)(H,282,356)(H,283,358)(H,284,335)(H,285,344)(H,286,345)(H,287,348)(H,288,340)(H,289,322)(H,290,350)(H,291,349)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H4,230,231,242)(H4,232,233,243)(H4,234,235,244)(H4,236,237,245)(H4,238,239,246)(H4,240,241,247)/t108-,109-,110-,111-,112-,113-,114-,115+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,168-,169-,170-,171-/m0/s1

InChIKey=LFKOUOLQZZTHBV-FWWAFOOOSA-N

CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(cc3)O)N

H bond donor:84

H bond acceptor:140

XLogP3:0.0

Bulk/Fine:F