CAS 258279-04-8|GHRELIN, HUMAN

General Information

Structure

Molecular Formula

C₁₄₉H₂₄₉N₄₇O₄₂

Molecular Mass

3370.86106

Exact Mass

3368.87932524

Charge

InChI

InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-116(206)196(144(235)105(77-199)171-115(205)73-154)110(78-200)139(230)188-101(71-84-32-14-13-15-33-84)133(224)186-100(70-81(4)5)132(223)190-104(76-198)143(234)193-66-29-42-107(193)137(228)180-95(51-57-118(209)210)128(219)187-102(72-85-74-165-79-169-85)134(225)179-92(47-53-112(156)202)126(217)175-90(39-26-63-167-148(161)162)130(221)191-119(82(6)7)140(231)181-93(48-54-113(157)203)127(218)177-91(46-52-111(155)201)125(216)174-89(38-25-62-166-147(159)160)122(213)173-87(35-18-22-59-151)121(212)178-94(50-56-117(207)208)129(220)189-103(75-197)135(226)176-88(36-19-23-60-152)123(214)182-96(37-20-24-61-153)141(232)195-68-31-44-109(195)145(236)194-67-30-41-106(194)136(227)170-83(8)120(211)172-86(34-17-21-58-150)124(215)185-99(69-80(2)3)131(222)183-97(49-55-114(158)204)142(233)192-65-28-43-108(192)138(229)184-98(146(237)238)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-200H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,201)(H2,156,202)(H2,157,203)(H2,158,204)(H,165,169)(H,170,227)(H,171,205)(H,172,211)(H,173,213)(H,174,216)(H,175,217)(H,176,226)(H,177,218)(H,178,212)(H,179,225)(H,180,228)(H,181,231)(H,182,214)(H,183,222)(H,184,229)(H,185,215)(H,186,224)(H,187,219)(H,188,230)(H,189,220)(H,190,223)(H,191,221)(H,207,208)(H,209,210)(H,237,238)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)

InChIKey

QPONSPOGTFKFDV-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCC(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)CC(C)C)CCCCN)C)CCCCN)CCCCN)CO)CCC(=O)O)CCCCN)CCCNC(=N)N)CCC(=O)N)CCC(=O)N)C(C)C)CCCNC(=N)N)CCC(=O)N)Cc1nc[nH]c1)CCC(=O)O)CO)CC(C)C)Cc1ccccc1)CO)C(=O)C(NC(=O)CN)CO

Isomeric Smiles

CCCCCCCC(=O)N(C(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(=O)C(CO)NC(=O)CN

Calculated Properties

JChem

Acid pKa

3.0150232

H Acceptors

H Donor

LogD (pH = 5.5)

-30.797054

LogD (pH = 7.4)

-29.941113

Log P

-24.997448