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111035-65-5 molecular structure
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(5S)-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2,5-dihydrofuran-2-one

ChemBase ID: 125874
Molecular Formular: C35H64O7
Molecular Mass: 596.87846
Monoisotopic Mass: 596.46520439
SMILES and InChIs

SMILES:
O=C1O[C@H](C=C1C[C@H](O)CCCCC[C@@H](O)CCCC[C@@H](O)[C@@H]1O[C@@H]([C@H](O)CCCCCCCCCCCC)CC1)C
Canonical SMILES:
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey:
XNODZYPOIPVPRF-CGWDHHCXSA-N

Cite this record

CBID:125874 http://www.chembase.cn/molecule-125874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S)-5-methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
annonacin
Synonyms
Annonacin
Annonacin
CAS Number
111035-65-5
PubChem SID
162220219
PubChem CID
354398
Chemspider ID
314587
Wikipedia Title
Annonacin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP02455 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.851679  H Acceptors
H Donor LogD (pH = 5.5) 7.7062545 
LogD (pH = 7.4) 7.7062545  Log P 7.7062545 
Molar Refractivity 169.3432 cm3 Polarizability 67.42755 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds 26 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
96.0 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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