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Atosiban 100mg

CAT: 0628-A14334-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A14334-100Size:100 mg
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CAS Number
90779-69-4

Chemical Information

Atosiban

Atosiban is an oligopeptide.

CAS Number90779-69-4
PubChem CID5311010
IUPAC Name(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC43H67N11O12S2
Molecular Weight994.2
XLogP-1.9
Topological Polar Surface Area416
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Heavy Atom Count68
Formal Charge0
Complexity1770
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O
InChI
InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
InChIKey
VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Chemical Structure
2D Structure
2D structure of Atosiban
CAS: 90779-69-4
CID: 5311010
Formula: C43H67N11O12S2
MW: 994.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight994.2
XLogP3-1.9
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Exact Mass993.44120896
Monoisotopic Mass993.44120896
Topological Polar Surface Area416 Ų
Heavy Atom Count68
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
OPPA01007-10MGAtosiban - Human Atosiban Protein
260331-01Atosiban

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