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Cholecystokinin-33 (human)

CAT: 0121-4036693.0500Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0121-4036693.0500Size:0.5 mg
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CAS Number
96827-04-2
Specifications
H-5476.0500
Synonyms
CCK-33 (human) CCK-39 (7-39) (human) CCK-58 (26-58) (human) Cholecystokinin-33, human
Sequence
H-Lys-Ala-Pro-Ser-Gly-Arg-Met-Ser-Ile-Val-Lys-Asn-Leu-Gln-Asn-Leu-Asp-Pro-Ser-His-Arg-Ile-Ser-Asp-Arg-Asp-Tyr (SO₃H) -Met-Gly-Trp-Met-Asp-Phe-NH₂
Molecular Formula
C₁₆₇H₂₆₃N₅₁O₅₂S₄
Molecular Weight
3945.50
Shipping Conditions
Ambient Temperature
Storage Temperature
< -15°C

Chemical Information

Cholecystokinin-33 (human)
CAS Number96827-04-2
PubChem CID73929681
IUPAC Namebenzyl (3S)-3-[[(2R)-1-methoxy-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Molecular FormulaC29H30N2O6
Molecular Weight502.6
XLogP4.4
Topological Polar Surface Area94.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity769
SMILES
COC1=CC=CC=C1C[C@H](C(=O)OC)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C29H30N2O6/c1-35-26-15-9-8-13-22(26)16-24(28(33)36-2)30-27(32)25-17-21-12-6-7-14-23(21)18-31(25)29(34)37-19-20-10-4-3-5-11-20/h3-15,24-25H,16-19H2,1-2H3,(H,30,32)/t24-,25+/m1/s1
InChIKey
FPUNBFZNOBAEHZ-RPBOFIJWSA-N
Chemical Structure
2D Structure
2D structure of Cholecystokinin-33 (human)
CAS: 96827-04-2
CID: 73929681
Formula: C29H30N2O6
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass502.21038668
Monoisotopic Mass502.21038668
Topological Polar Surface Area94.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes