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Beta-Endorphin (18-31) (human)

CAT: 0926-FE109582Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FE109582Size:1 mg
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CAS Number
74216-35-6
MDL Number
MFCD00079895
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] ([C@@H] (C) CC) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CC (=O) N) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CC1=CC=C (C=C1) O) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCCCN) C (=O) NCC (=O) N[C@@H] (CCC (=O) O) C (=O) O) NC (=O) [C@H] (C) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CC2=CC=CC=C2) N
Molecular Formula
C75H122N20O20
Molecular Weight
1,623.89 g/mol
Controlled
No

Chemical Information

b-Endorphin (18-31) (human)
CAS Number74216-35-6
PubChem CID101660195
IUPAC Name(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
Molecular FormulaC75H122N20O20
Molecular Weight1623.9
XLogP-8
Topological Polar Surface Area689
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count58
Heavy Atom Count115
Formal Charge0
Complexity3180
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C75H122N20O20/c1-7-41(3)61(95-74(113)62(42(4)8-2)94-64(103)44(6)85-71(110)56(39-58(82)98)92-68(107)50(23-13-17-33-77)87-65(104)48(80)36-45-20-10-9-11-21-45)73(112)90-52(25-15-19-35-79)69(108)93-55(38-57(81)97)70(109)84-43(5)63(102)91-54(37-46-26-28-47(96)29-27-46)72(111)89-51(24-14-18-34-78)67(106)88-49(22-12-16-32-76)66(105)83-40-59(99)86-53(75(114)115)30-31-60(100)101/h9-11,20-21,26-29,41-44,48-56,61-62,96H,7-8,12-19,22-25,30-40,76-80H2,1-6H3,(H2,81,97)(H2,82,98)(H,83,105)(H,84,109)(H,85,110)(H,86,99)(H,87,104)(H,88,106)(H,89,111)(H,90,112)(H,91,102)(H,92,107)(H,93,108)(H,94,103)(H,95,113)(H,100,101)(H,114,115)/t41-,42-,43-,44-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-,62-/m0/s1
InChIKey
HCVYNMXVAYKDHJ-FMKAWOOCSA-N
Chemical Structure
2D Structure
2D structure of b-Endorphin (18-31) (human)
CAS: 74216-35-6
CID: 101660195
Formula: C75H122N20O20
MW: 1623.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1623.9
XLogP3-8
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count58
Exact Mass1622.91442636
Monoisotopic Mass1622.91442636
Topological Polar Surface Area689 Ų
Heavy Atom Count115
Formal Charge0
Complexity3180
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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