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Lyciumin A

CAT: 0926-FL167069-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FL167069-02Size:2 mg
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CAS Number
125708-06-7
Smiles
CC (C) C1C (=O) NCC (=O) NC (C (=O) NC (CC2=CN (C (C (=O) N1) NC (=O) C (CC3=CC=C (C=C3) O) NC (=O) C4CCCN4C (=O) C5CCC (=O) N5) C6=CC=CC=C26) C (=O) O) CO
Molecular Formula
C42H51N9O12
Molecular Weight
873.91 g/mol
Controlled
No

Chemical Information

Lyciumin A

Lyciumin A is a cyclic peptide.

CAS Number125708-06-7
PubChem CID14430290
IUPAC Name11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-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 FormulaC42H51N9O12
Molecular Weight873.9
XLogP0.3
Topological Polar Surface Area307
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count63
Formal Charge0
Complexity1760
SMILES
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO
InChI
InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)
InChIKey
IPOLXDNCMOVXCP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lyciumin A
CAS: 125708-06-7
CID: 14430290
Formula: C42H51N9O12
MW: 873.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight873.9
XLogP30.3
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass873.36571810
Monoisotopic Mass873.36571810
Topological Polar Surface Area307 Ų
Heavy Atom Count63
Formal Charge0
Complexity1760
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

Alternative Products

CatalogName
TBZ1576Lyciumin A
MBS5799262Lyciumin B

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