AM014778

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Also known as: 132880-10-5, Fsh-beta-(81-95), Hfsh-beta-(81-95), L-threonine, l-glutaminyl-l-cysteinyl-l-histidyl-l-cysteinylglycyl-l-lysyl-l-cysteinyl-l-alpha-aspartyl-l-seryl-l-alpha-aspartyl-lseryl-l-threonyl-l-alpha-aspartyl-l-cysteinyl-

Molecular Formula

C₅₇H₉₁N₁₉O₂₇S₄

Molecular Weight

1602.7 g/mol

InChI Key

WBYOCCGHKAPLST-VZGOPMHCSA-N

1 2D Structure

AM014778

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(2R)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C57H91N19O27S4/c1-22(79)42(56(101)68-30(12-41(87)88)50(95)74-36(20-107)55(100)76-43(23(2)80)57(102)103)75-52(97)32(16-78)70-48(93)28(10-39(83)84)66-51(96)31(15-77)69-49(94)29(11-40(85)86)67-54(99)35(19-106)73-46(91)26(5-3-4-8-58)64-38(82)14-62-45(90)33(17-104)72-47(92)27(9-24-13-61-21-63-24)65-53(98)34(18-105)71-44(89)25(59)6-7-37(60)81/h13,21-36,42-43,77-80,104-107H,3-12,14-20,58-59H2,1-2H3,(H2,60,81)(H,62,90)(H,64,82)(H,65,98)(H,66,96)(H,67,99)(H,68,101)(H,69,94)(H,70,93)(H,71,89)(H,72,92)(H,73,91)(H,74,95)(H,75,97)(H,76,100)(H,83,84)(H,85,86)(H,87,88)(H,102,103)/t22-,23-,24?,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,42+,43+/m1/s1

2.1.3 InChI Key

WBYOCCGHKAPLST-VZGOPMHCSA-N

2.1.4 Canonical SMILES

CC(C(C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CS)NC(=O)C(CC1C=NC=N1)NC(=O)C(CS)NC(=O)C(CCC(=O)N)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC1C=NC=N1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)N)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Follicle Stimulating Hormone, Beta Subunit (81-95), Human

2. Fsh-beta-(81-95)

3. Hfsh-beta-(81-95)

2.2.2 Depositor-Supplied Synonyms

1. 132880-10-5

2. Fsh-beta-(81-95)

3. Hfsh-beta-(81-95)

4. L-threonine, L-glutaminyl-l-cysteinyl-l-histidyl-l-cysteinylglycyl-l-lysyl-l-cysteinyl-l-alpha-aspartyl-l-seryl-l-alpha-aspartyl-lseryl-l-threonyl-l-alpha-aspartyl-l-cysteinyl-

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₅₇H₉₁N₁₉O₂₇S₄
Molecular Weight	1602.7 g/mol
XLogP3	-17.6
Hydrogen Bond Donor Count	29
Hydrogen Bond Acceptor Count	34
Rotatable Bond Count	52
Exact Mass	1601.5214634 g/mol
Monoisotopic Mass	1601.5214634 g/mol
Topological Polar Surface Area	761 Å²
Heavy Atom Count	107
Formal Charge	0
Complexity	3250
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1