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Chemistry

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Also known as: Hcg-beta (123-145), Beta-subunit hcg (123-145), 66053-67-6, Beta subunit hcg (123-145), L-glutamine, l-alanyl-l-prolyl-l-prolyl-l-prolyl-l-seryl-l-leucyl-l-prolyl-l-seryl-l-prolyl-l-seryl-l-arginyl-l-leucyl-l-prolylglycyl-l-prolyl-l-seryl-l-alpha-aspartyl-l-threonyl-l-prolyl-l-isoleucyl-l-leucyl-l-prolyl-

Molecular Formula

C₁₀₅H₁₆₉N₂₇O₃₂

Molecular Weight

2321.6 g/mol

InChI Key

UQHLFCUMFKQWEV-QBBOMDFKSA-N

1 2D Structure

Human Chorionic Gonadotropin

2 Identification

2.1 Computed Descriptors

2.1.1 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-aminopropanoyl]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

2.1.2 InChI

InChI=1S/C105H169N27O32/c1-11-56(8)81(95(154)117-64(46-55(6)7)99(158)126-37-15-25-71(126)90(149)113-60(104(163)164)32-33-78(107)138)122-94(153)75-29-19-41-130(75)103(162)82(58(10)137)123-84(143)61(47-80(140)141)114-86(145)66(50-134)118-89(148)70-24-13-35-124(70)79(139)48-111-88(147)69-23-14-36-125(69)97(156)62(44-53(2)3)115-83(142)59(22-12-34-110-105(108)109)112-85(144)65(49-133)119-91(150)72-26-17-39-128(72)100(159)68(52-136)121-93(152)73-27-16-38-127(73)98(157)63(45-54(4)5)116-87(146)67(51-135)120-92(151)74-28-18-40-129(74)101(160)77-31-21-43-132(77)102(161)76-30-20-42-131(76)96(155)57(9)106/h53-77,81-82,133-137H,11-52,106H2,1-10H3,(H2,107,138)(H,111,147)(H,112,144)(H,113,149)(H,114,145)(H,115,142)(H,116,146)(H,117,154)(H,118,148)(H,119,150)(H,120,151)(H,121,152)(H,122,153)(H,123,143)(H,140,141)(H,163,164)(H4,108,109,110)/t56-,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,81-,82-/m0/s1

2.1.3 InChI Key

UQHLFCUMFKQWEV-QBBOMDFKSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)CNC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CO)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C7CCCN7C(=O)C8CCCN8C(=O)C9CCCN9C(=O)C(C)N

2.1.5 Isomeric 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)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta Subunit Hcg (123-145)

2. Hcg-beta (123-145)

2.2.2 Depositor-Supplied Synonyms

1. Hcg-beta (123-145)

2. Beta-subunit Hcg (123-145)

3. 66053-67-6

4. Beta Subunit Hcg (123-145)

5. L-glutamine, L-alanyl-l-prolyl-l-prolyl-l-prolyl-l-seryl-l-leucyl-l-prolyl-l-seryl-l-prolyl-l-seryl-l-arginyl-l-leucyl-l-prolylglycyl-l-prolyl-l-seryl-l-alpha-aspartyl-l-threonyl-l-prolyl-l-isoleucyl-l-leucyl-l-prolyl-

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₁₀₅H₁₆₉N₂₇O₃₂
Molecular Weight	2321.6 g/mol
XLogP3	-8.6
Hydrogen Bond Donor Count	25
Hydrogen Bond Acceptor Count	34
Rotatable Bond Count	59
Exact Mass	2321.2460512 g/mol
Monoisotopic Mass	2320.2426963 g/mol
Topological Polar Surface Area	868 Å²
Heavy Atom Count	164
Formal Charge	0
Complexity	5430
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1