Ceruletide | CAS No. 17650-98-5

Ceruletide

Basic Information

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CAS Number

17650-98-5

Molecular Formula

C58H73N13O21S2

Molecular Weight

1352.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

224-226° (dec)

Solubility

0.05 M ammonium hydroxide: 1 mg/mL, clear, colorless

Specific Rotation

D20 -26° (c = 1 in DMF)

SMILES

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CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCC(=O)N4)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N

InChI

InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1

InChIKey

YRALAIOMGQZKOW-HYAOXDFASA-N

LogP

-4.515300000000019

Topological Polar Surface Area

551.3999999999997 Å²

Hydrogen Bond Donor/Acceptor

19 / 34

Complexity

2840

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

Caerulein
CAERULEIN SULFATED
Caerulein, Ceruletide, Cerulein
caerulein 1.1
Ceosunin
CERULEIN
CERULETIDE
Ceruletide,Cerulein
FI-6934
sulfated caerulein
CAERULEIN 500 UG
[TYR(SO3H)4]CAERULEIN
Caerulein (~90%)
Ceruletide, Cerulein
Ceruletidum
Ceruletida
Ceruletidum [INN-Latin]
Ceruletida [INN-Spanish]
Ceruletide [USAN:INN:BAN]
Ceruletide diethylamine
5-Oxo-L-prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamide
5-Oxo-L-prolyl-L-glutaminyl-L-aspartyl-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-aspartylphenyl-L-alaninamide 4-(hydrogen sulfate) (ester)
888Y0
Ceruletide