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164256216 molecular structure
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2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide

ChemBase ID: 200306
Molecular Formular: C28H36N2O4
Molecular Mass: 464.59644
Monoisotopic Mass: 464.26750764
SMILES and InChIs

SMILES:
[C@@]12(C(=C/C(=N\OCC(=O)NCc3occc3)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
Canonical SMILES:
C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NCc3ccco3)/CC[C@]12C
InChI:
InChI=1S/C28H36N2O4/c1-4-28(32)14-11-24-22-8-7-19-16-20(9-12-26(19,2)23(22)10-13-27(24,28)3)30-34-18-25(31)29-17-21-6-5-15-33-21/h1,5-6,15-16,22-24,32H,7-14,17-18H2,2-3H3,(H,29,31)/b30-20-/t22?,23?,24?,26-,27-,28+/m0/s1
InChIKey:
LENBTNUDRKQRAE-NRYRNNKCSA-N

Cite this record

CBID:200306 http://www.chembase.cn/molecule-200306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
IUPAC Traditional name
2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(furan-2-ylmethyl)acetamide
PubChem SID
164256216
PubChem CID
16399611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.758406  H Acceptors
H Donor LogD (pH = 5.5) 3.580874 
LogD (pH = 7.4) 3.584109  Log P 3.584152 
Molar Refractivity 130.0106 cm3 Polarizability 50.38875 Å3
Polar Surface Area 84.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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