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[Asp5]-Oxytocin 5mg

CAT: 0628-A23153-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23153-5Size:5 mg
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CAS Number
65907-78-0

Chemical Information

oxytocin, Asp(5)-
CAS Number65907-78-0
PubChem CID191785
IUPAC Name2-[(4R,7S,10S,16S,19R)-19-amino-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]acetic acid
Molecular FormulaC43H65N11O13S2
Molecular Weight1008.2
XLogP-4.2
Topological Polar Surface Area444
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count69
Formal Charge0
Complexity1870
SMILES
CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)O)CCC(=O)N
InChI
InChI=1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-26(12-13-32(45)56)38(62)50-29(17-34(58)59)39(63)52-30(20-69-68-19-25(44)36(60)49-28(40(64)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-31(54)41(65)51-27(15-21(2)3)37(61)47-18-33(46)57/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,61)(H,48,66)(H,49,60)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,58,59)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1
InChIKey
BKQNCZBCEMVEEP-OMTOYRQASA-N
Chemical Structure
2D Structure
2D structure of oxytocin, Asp(5)-
CAS: 65907-78-0
CID: 191785
Formula: C43H65N11O13S2
MW: 1008.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1008.2
XLogP3-4.2
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1007.42047352
Monoisotopic Mass1007.42047352
Topological Polar Surface Area444 Ų
Heavy Atom Count69
Formal Charge0
Complexity1870
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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