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Cereulide

CAT: 0926-HGA23264-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-HGA23264-02Size:2 mg
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CAS Number
157232-64-9
Smiles
CC1C (=O) OC (C (=O) NC (C (=O) OC (C (=O) NC (C (=O) OC (C (=O) NC (C (=O) OC (C (=O) NC (C (=O) OC (C (=O) NC (C (=O) OC (C (=O) N1) CC (C) C) C (C) C) C (C) C) C) CC (C) C) C (C) C) C (C) C) C) CC (C) C) C (C) C) C (C) C
Molecular Formula
C57H96N6O18
Molecular Weight
1,153.4 g/mol
Controlled
No

Chemical Information

Cereulide

cereulide has been reported in Bacillus cereus with data available.

CAS Number157232-64-9
PubChem CID10057089
IUPAC Name(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,15,27-trimethyl-6,18,30-tris(2-methylpropyl)-9,12,21,24,33,36-hexa(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Molecular FormulaC57H96N6O18
Molecular Weight1153.4
XLogP10.2
Topological Polar Surface Area332
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Heavy Atom Count81
Formal Charge0
Complexity1960
SMILES
C[C@@H]1C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C)C)CC(C)C)C(C)C)C(C)C
InChI
InChI=1S/C57H96N6O18/c1-25(2)22-37-46(64)58-34(19)52(70)79-44(32(15)16)50(68)62-41(29(9)10)56(74)77-39(24-27(5)6)48(66)60-36(21)54(72)81-45(33(17)18)51(69)63-42(30(11)12)57(75)78-38(23-26(3)4)47(65)59-35(20)53(71)80-43(31(13)14)49(67)61-40(28(7)8)55(73)76-37/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey
JWWAHGUHYLWQCQ-UHZBFKKDSA-N
Chemical Structure
2D Structure
2D structure of Cereulide
CAS: 157232-64-9
CID: 10057089
Formula: C57H96N6O18
MW: 1153.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1153.4
XLogP310.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Exact Mass1152.67811023
Monoisotopic Mass1152.67811023
Topological Polar Surface Area332 Ų
Heavy Atom Count81
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BICR40913C6-cereulide (20 µg/mL in acetonitrile)
PMB38A-1-50PATHfinder - 2-Plex Real-Time PCR kit for the detection of cereulide gene
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