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Antibiotic-202 - ≥98%, high purity , CAS No.1616113-45-1
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Fluorenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Fluorenes
Alternative Parents
Hexoses C-glycosyl compounds N-acylpiperidines Oxanes Tertiary carboxylic acid amides Acetamides Secondary alcohols 1,2-diols Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Primary alcohols Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Fluorene - Hexose monosaccharide - C-glycosyl compound - Glycosyl compound - N-acyl-piperidine - Monosaccharide - Oxane - Piperidine - Acetamide - Tertiary carboxylic acid amide - 1,2-diol - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Carbonyl group - Organic oxide - Primary alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
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.
Names and Identifiers
IUPAC Name
1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
INCHI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
InChIKey
SFHMWDMKUYVSQJ-VECBPBMLSA-N
Smiles
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#CC4C(C(C(C(O4)CO)O)O)O)C5=C2C=C(C=C5)C#CC6C(C(C(C(O6)CO)O)O)O
Isomeric SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Alternate CAS
1616113-45-1
PubChem CID
76684239
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
649.700 g/mol
XLogP3
-0.800
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
4
Exact Mass
649.252 Da
Monoisotopic Mass
649.252 Da
Topological Polar Surface Area
201.000 Ų
Heavy Atom Count
47
Formal Charge
0
Complexity
1190.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
Undefined Atom Stereocenter Count
0
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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