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Pneumocandin B0 - 10mM in DMSO, high purity , CAS No.135575-42-7
Basic Description
Synonyms
Pneumocandin B0 | 135575-42-7 | Pneumocandin Bo | CHEMBL269311 | L-688786 | N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-Amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,1
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Pneumocandin B0(L-688786), a key intermediate in the synthesis of the antifungal agent, Cancidas, has led to the identification of several materials with potential for improved performance.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Peptides
Direct Parent
Oligopeptides
Alternative Parents
Cyclic peptides Macrolactams N-acyl-alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives N-acyl amines Pyrrolidines Tertiary carboxylic acid amides Secondary alcohols Lactams Secondary carboxylic acid amides Primary carboxylic acid amides Alkanolamines Azacyclic compounds Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Alpha-oligopeptide - Cyclic alpha peptide - N-acyl-alpha amino acid or derivatives - Macrolactam - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - N-acyl-amine - Fatty amide - Benzenoid - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Primary carboxylic acid amide - Lactam - Alkanolamine - Azacycle - Organoheterocyclic compound - Polyol - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
INCHI
InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42+,43+,46-/m1/s1
InChIKey
DQXPFAADCTZLNL-ZESADUFFSA-N
Smiles
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)O)O)O
Isomeric SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
PubChem CID
5742645
Molecular Weight
1065.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Heat Sensitive
Molecular Weight
1065.200 g/mol
XLogP3
0.500
Hydrogen Bond Donor Count
15
Hydrogen Bond Acceptor Count
17
Rotatable Bond Count
20
Exact Mass
1064.56 Da
Monoisotopic Mass
1064.56 Da
Topological Polar Surface Area
411.000 Ų
Heavy Atom Count
75
Formal Charge
0
Complexity
1930.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
14
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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