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Crustacean Cardioactive Peptide

CAT: 0926-FC109960-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FC109960-01Size:5 mg
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CAS Number
107090-96-0
Synonyms
H-Pro-Phe-Cys-Asn-Ala-Phe-Thr-Gly-Cys-NH2; H-PFCNAFTGC-NH2
MDL Number
MFCD00076622
Smiles
CC1C (=O) NC (C (=O) NC (C (=O) NCC (=O) NC (CSSCC (C (=O) NC (C (=O) N1) CC (=O) N) NC (=O) C (CC2=CC=CC=C2) NC (=O) C3CCCN3) C (=O) N) C (C) O) CC4=CC=CC=C4
Molecular Formula
C42H57N11O11S2
Molecular Weight
956.1 g/mol
Controlled
No

Chemical Information

Crustacean Cardioactive Peptide
CAS Number107090-96-0
PubChem CID101630584
IUPAC Name(4R,10S,13S,16S,19S,22R)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(1R)-1-hydroxyethyl]-16-methyl-6,9,12,15,18,21-hexaoxo-22-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
Molecular FormulaC42H57N11O11S2
Molecular Weight956.1
XLogP-1.8
Topological Polar Surface Area402
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count66
Formal Charge0
Complexity1750
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3)C(=O)N)[C@@H](C)O)CC4=CC=CC=C4
InChI
InChI=1S/C42H57N11O11S2/c1-22-36(58)49-28(17-25-12-7-4-8-13-25)40(62)53-34(23(2)54)42(64)46-19-33(56)48-30(35(44)57)20-65-66-21-31(41(63)51-29(18-32(43)55)38(60)47-22)52-39(61)27(16-24-10-5-3-6-11-24)50-37(59)26-14-9-15-45-26/h3-8,10-13,22-23,26-31,34,45,54H,9,14-21H2,1-2H3,(H2,43,55)(H2,44,57)(H,46,64)(H,47,60)(H,48,56)(H,49,58)(H,50,59)(H,51,63)(H,52,61)(H,53,62)/t22-,23+,26-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKey
KUAKWTJOHSDJOA-HNGYRCOKSA-N
Chemical Structure
2D Structure
2D structure of Crustacean Cardioactive Peptide
CAS: 107090-96-0
CID: 101630584
Formula: C42H57N11O11S2
MW: 956.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight956.1
XLogP3-1.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass955.36804402
Monoisotopic Mass955.36804402
Topological Polar Surface Area402 Ų
Heavy Atom Count66
Formal Charge0
Complexity1750
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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