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Lyciumin B

CAT: 0013-GTR19260377-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260377-02Size:100 mg
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Description
Lyciumin B is a cyclic peptide isolated from Lysium chinense.
CAS Number
125756-66-3
Purity
>98% (HPLC)
Molecular Formula
C44H52N10O11
Molecular Weight
896.959
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Lyciumin B

Lyciumin B is a cyclic peptide.

CAS Number125756-66-3
PubChem CID14430292
IUPAC Name11-(hydroxymethyl)-2-[[3-(1H-indol-3-yl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid
Molecular FormulaC44H52N10O11
Molecular Weight896.9
XLogP0.8
Topological Polar Surface Area302
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count65
Formal Charge0
Complexity1850
SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C5CCCN5C(=O)C6CCC(=O)N6)C7=CC=CC=C27)C(=O)O)CO
InChI
InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31,33,36-37,45,55H,7,12-17,19,21H2,1-2H3,(H,46,61)(H,47,56)(H,48,57)(H,49,60)(H,50,59)(H,51,62)(H,52,58)(H,64,65)
InChIKey
BWRVBFMWWHWLBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lyciumin B
CAS: 125756-66-3
CID: 14430292
Formula: C44H52N10O11
MW: 896.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.9
XLogP30.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass896.38170251
Monoisotopic Mass896.38170251
Topological Polar Surface Area302 Ų
Heavy Atom Count65
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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