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(Ser⁴, Ile⁸) -Oxytocin

CAT: 0121-4030890.0001Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0121-4030890.0001Size:1 mg
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CAS Number
550-21-0
Specifications
H-2520.0001
Synonyms
Isotocin
Sequence
H-Cys-Tyr-Ile-Ser-Asn-Cys-Pro-Ile-Gly-NH₂
Molecular Formula
C₄₁H₆₃N₁₁O₁₂S₂
Molecular Weight
966.15
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Isotocin

Isotocin is a cyclic peptide.

CAS Number550-21-0
PubChem CID10486087
IUPAC Name(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC41H63N11O12S2
Molecular Weight966.1
XLogP-1.9
Topological Polar Surface Area427
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count66
Formal Charge0
Complexity1760
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](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]([C@@H](C)CC)C(=O)NCC(=O)N)CC(=O)N)CO
InChI
InChI=1S/C41H63N11O12S2/c1-5-20(3)32(39(62)45-16-31(44)56)51-38(61)29-8-7-13-52(29)41(64)28-19-66-65-18-24(42)34(57)46-25(14-22-9-11-23(54)12-10-22)36(59)50-33(21(4)6-2)40(63)48-27(17-53)37(60)47-26(15-30(43)55)35(58)49-28/h9-12,20-21,24-29,32-33,53-54H,5-8,13-19,42H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,62)(H,46,57)(H,47,60)(H,48,63)(H,49,58)(H,50,59)(H,51,61)/t20-,21-,24-,25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
XMINXPSYULINQV-XPLLYYSMSA-N
Chemical Structure
2D Structure
2D structure of Isotocin
CAS: 550-21-0
CID: 10486087
Formula: C41H63N11O12S2
MW: 966.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight966.1
XLogP3-1.9
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass965.40990883
Monoisotopic Mass965.40990883
Topological Polar Surface Area427 Ų
Heavy Atom Count66
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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