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Chorionic Gonadotropin-b (109-145) (human)

CAT: 0926-FC109957-01Size: 250 µgDry Ice: NoHazardous: No
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CAS Number
72979-70-5
MDL Number
MFCD00081702
Smiles
[H]/N=C (\N) /NCCC[C@@H] (C (=O) N[C@@H] (Cc1ccccc1) C (=O) N[C@@H] (CCC (=O) N) C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (C) C (=O) N2CCC[C@H]2C (=O) N3CCC[C@H]3C (=O) N4CCC[C@H]4C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CC (C) C) C (=O) N5CCC[C@H]5C (=O) N[C@@H] (CO) C (=O) N6CCC[C@H]6C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CCCN/C (=N/[H]) /N) C (=O) N[C@@H] (CC (C) C) C (=O) N7CCC[C@H]7C (=O) NCC (=O) N8CCC[C@H]8C (=O) N[C@@H] (CO) C (=O) N[C@@H] (CC (=O) O) C (=O) N[C@@H] ([C@@H] (C) O) C (=O) N9CCC[C@H]9C (=O) N[C@@H] ([C@@H] (C) CC) C (=O) N[C@@H] (CC (C) C) C (=O) N1CCC[C@H]1C (=O) N[C@@H] (CCC (=O) N) C (=O) O) NC (=O) [C@@H]1CCCN1C (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CS) NC (=O) [C@H] ([C@@H] (C) O) N
Molecular Formula
C167H264N46O58S
Molecular Weight
3,876.22 g/mol
Controlled
No

Chemical Information

Chorionic Gonadotropin-b (109-145) (human)
CAS Number72979-70-5
PubChem CID16135549
IUPAC Name(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
Molecular FormulaC167H264N46O58S
Molecular Weight3876
XLogP-22.3
Topological Polar Surface Area1610
Hydrogen Bond Donor Count52
Hydrogen Bond Acceptor Count63
Rotatable Bond Count112
Heavy Atom Count272
Formal Charge0
Complexity9670
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C167H264N46O58S/c1-12-83(8)128(155(260)192-99(64-82(6)7)159(264)206-54-23-38-113(206)149(254)184-92(165(270)271)46-48-121(170)225)202-153(258)117-42-27-59-211(117)164(269)129(86(11)223)203-137(242)96(68-125(231)232)187-140(245)106(76-219)197-147(252)111-36-20-52-204(111)122(226)70-178-146(251)110-35-21-53-205(110)157(262)97(62-80(2)3)189-132(237)89(33-18-50-176-166(172)173)181-139(244)105(75-218)198-150(255)114-39-25-57-209(114)161(266)108(78-221)200-152(257)115-40-24-55-207(115)158(263)98(63-81(4)5)190-141(246)107(77-220)199-151(256)116-41-26-58-210(116)162(267)119-44-29-61-213(119)163(268)118-43-28-60-212(118)156(261)84(9)179-130(235)88(32-16-17-49-168)180-138(243)101(71-214)194-143(248)103(73-216)196-144(249)104(74-217)195-142(247)102(72-215)193-136(241)95(67-124(229)230)186-133(238)91(45-47-120(169)224)182-134(239)93(65-87-30-14-13-15-31-87)185-131(236)90(34-19-51-177-167(174)175)183-148(253)112-37-22-56-208(112)160(265)100(69-126(233)234)191-135(240)94(66-123(227)228)188-145(250)109(79-272)201-154(259)127(171)85(10)222/h13-15,30-31,80-86,88-119,127-129,214-223,272H,12,16-29,32-79,168,171H2,1-11H3,(H2,169,224)(H2,170,225)(H,178,251)(H,179,235)(H,180,243)(H,181,244)(H,182,239)(H,183,253)(H,184,254)(H,185,236)(H,186,238)(H,187,245)(H,188,250)(H,189,237)(H,190,246)(H,191,240)(H,192,260)(H,193,241)(H,194,248)(H,195,247)(H,196,249)(H,197,252)(H,198,255)(H,199,256)(H,200,257)(H,201,259)(H,202,258)(H,203,242)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,270,271)(H4,172,173,176)(H4,174,175,177)/t83-,84-,85+,86+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-/m0/s1
InChIKey
QUDMBHHVTODOHM-YXBYCKOISA-N
Chemical Structure
2D Structure
2D structure of Chorionic Gonadotropin-b (109-145) (human)
CAS: 72979-70-5
CID: 16135549
Formula: C167H264N46O58S
MW: 3876
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3876
XLogP3-22.3
Hydrogen Bond Donor Count52
Hydrogen Bond Acceptor Count63
Rotatable Bond Count112
Exact Mass3874.8876865
Monoisotopic Mass3873.8843317
Topological Polar Surface Area1610 Ų
Heavy Atom Count272
Formal Charge0
Complexity9670
Isotope Atom Count0
Defined Atom Stereocenter Count39
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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5-00980Chorionic Gonadotropin-beta(109-145) (human)
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