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[Asu1,6]-Oxytocin

CAT: 0926-POX-4025-VSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-POX-4025-VSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14317-68-1
Synonyms
Cyclo (Tyr-lle-Gln-Asn-Asu) -Pro-Leu-Gly-NH2 (cyclic form between Asu omega-Carboxyl group and Tyr α-amino group) (Asu: L-α-Aminosuber ic acid)
Smiles
CCC (C) C1C (=O) NC (C (=O) NC (C (=O) NC (CCCCCC (=O) NC (C (=O) N1) CC2=CC=C (C=C2) O) C (=O) N3CCCC3C (=O) NC (CC (C) C) C (=O) NCC (=O) N) CC (=O) N) CCC (=O) N
Molecular Formula
C45H69N11O12
Molecular Weight
956.1 g/mol
Controlled
No

Chemical Information

oxytocin, 1,6-alpha-Asu-
CAS Number14317-68-1
PubChem CID3082059
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S,5S,8S,11S,14S)-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]pyrrolidine-2-carboxamide
Molecular FormulaC45H69N11O12
Molecular Weight956.1
XLogP-0.8
Topological Polar Surface Area374
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Heavy Atom Count68
Formal Charge0
Complexity1820
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C45H69N11O12/c1-5-25(4)38-44(67)51-28(17-18-34(46)58)40(63)53-32(22-35(47)59)41(64)52-29(10-7-6-8-12-37(61)50-31(42(65)55-38)21-26-13-15-27(57)16-14-26)45(68)56-19-9-11-33(56)43(66)54-30(20-24(2)3)39(62)49-23-36(48)60/h13-16,24-25,28-33,38,57H,5-12,17-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
InChIKey
BNUVXRORJOWJBK-DTRKZRJBSA-N
Chemical Structure
2D Structure
2D structure of oxytocin, 1,6-alpha-Asu-
CAS: 14317-68-1
CID: 3082059
Formula: C45H69N11O12
MW: 956.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.1
XLogP3-0.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count12
Rotatable Bond Count17
Exact Mass955.51271668
Monoisotopic Mass955.51271668
Topological Polar Surface Area374 Ų
Heavy Atom Count68
Formal Charge0
Complexity1820
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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