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Oxytocin parallel dimer

CAT: 0931-T39388Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T39388Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19645-28-4
Target
Oxytocin Receptor
Related Pathways
GPCR/G Protein, Endocrinology/Hormones
Bioactivity
Oxytocin parallel dimer is a homo peptide dimer connected by a disulfide bridge.
Smiles
[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
Molecular Formula
C86H132N24O24S4
Molecular Weight
2014.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oxytocin parallel dimer
CAS Number19645-28-4
PubChem CID162678835
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-7,36-bis(2-amino-2-oxoethyl)-39-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,33-bis(3-amino-3-oxopropyl)-13,30-bis[(2S)-butan-2-yl]-16,27-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC86H132N24O24S4
Molecular Weight2014.4
XLogP-5.1
Topological Polar Surface Area900
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count30
Rotatable Bond Count34
Heavy Atom Count138
Formal Charge0
Complexity4000
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)N)CC3=CC=C(C=C3)O)[C@@H](C)CC)CCC(=O)N)CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C86H132N24O24S4/c1-9-43(7)69-83(131)97-51(23-25-63(89)113)75(123)101-57(33-65(91)115)77(125)105-59(85(133)109-27-11-13-61(109)81(129)103-53(29-41(3)4)73(121)95-35-67(93)117)39-137-138-40-60(86(134)110-28-12-14-62(110)82(130)104-54(30-42(5)6)74(122)96-36-68(94)118)106-78(126)58(34-66(92)116)102-76(124)52(24-26-64(90)114)98-84(132)70(44(8)10-2)108-80(128)56(32-46-17-21-48(112)22-18-46)100-72(120)50(88)38-136-135-37-49(87)71(119)99-55(79(127)107-69)31-45-15-19-47(111)20-16-45/h15-22,41-44,49-62,69-70,111-112H,9-14,23-40,87-88H2,1-8H3,(H2,89,113)(H2,90,114)(H2,91,115)(H2,92,116)(H2,93,117)(H2,94,118)(H,95,121)(H,96,122)(H,97,131)(H,98,132)(H,99,119)(H,100,120)(H,101,123)(H,102,124)(H,103,129)(H,104,130)(H,105,125)(H,106,126)(H,107,127)(H,108,128)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-/m0/s1
InChIKey
QJTGOPRBCPCYLF-AQFNFDSMSA-N
Chemical Structure
2D Structure
2D structure of Oxytocin parallel dimer
CAS: 19645-28-4
CID: 162678835
Formula: C86H132N24O24S4
MW: 2014.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2014.4
XLogP3-5.1
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count30
Rotatable Bond Count34
Exact Mass2012.8729159
Monoisotopic Mass2012.8729159
Topological Polar Surface Area900 Ų
Heavy Atom Count138
Formal Charge0
Complexity4000
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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