AM015069

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Also known as: 135077-24-6, Follicle stimulating-hormone-beta subunit (1-15), Dtxsid20159241

Molecular Formula

C₇₀H₁₂₀N₁₈O₂₇S

Molecular Weight

1677.9 g/mol

InChI Key

ZBFBWZHAEGOWEQ-ADWKDTIBSA-N

1 2D Structure

AM015069

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C70H120N18O27S/c1-12-31(6)51(65(109)75-34(9)56(100)84-52(32(7)13-2)66(110)78-40(19-22-49(96)97)59(103)76-38(17-15-16-24-71)58(102)79-41(70(114)115)20-23-50(98)99)86-69(113)55(36(11)91)88-67(111)53(33(8)14-3)85-62(106)43(27-47(74)93)81-68(112)54(35(10)90)87-61(105)42(25-30(4)5)80-60(104)39(18-21-48(94)95)77-64(108)45(29-116)83-63(107)44(28-89)82-57(101)37(72)26-46(73)92/h30-45,51-55,89-91,116H,12-29,71-72H2,1-11H3,(H2,73,92)(H2,74,93)(H,75,109)(H,76,103)(H,77,108)(H,78,110)(H,79,102)(H,80,104)(H,81,112)(H,82,101)(H,83,107)(H,84,100)(H,85,106)(H,86,113)(H,87,105)(H,88,111)(H,94,95)(H,96,97)(H,98,99)(H,114,115)/t31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-,52-,53-,54-,55-/m0/s1

2.1.3 InChI Key

ZBFBWZHAEGOWEQ-ADWKDTIBSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Follicle Stimulating Hormone Beta Subunit (1-15)

2. Follicle Stimulating Hormone, Beta Subunit (1-15)

2.2.2 Depositor-Supplied Synonyms

1. 135077-24-6

2. Follicle Stimulating-hormone-beta Subunit (1-15)

3. Dtxsid20159241

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₇₀H₁₂₀N₁₈O₂₇S
Molecular Weight	1677.9 g/mol
XLogP3	-10.7
Hydrogen Bond Donor Count	26
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	58
Exact Mass	1676.82910180 g/mol
Monoisotopic Mass	1676.82910180 g/mol
Topological Polar Surface Area	757 Å²
Heavy Atom Count	116
Formal Charge	0
Complexity	3410
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1