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164265944 molecular structure
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2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

ChemBase ID: 210034
Molecular Formular: C32H38N2O2S
Molecular Mass: 514.72132
Monoisotopic Mass: 514.26539947
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC(C(c2nc(cs2)c2ccccc2)C#N)[C@@H]1C(=O)C)C
Canonical SMILES:
N#CC(C1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)c1scc(n1)c1ccccc1
InChI:
InChI=1S/C32H38N2O2S/c1-19(35)29-24(25(17-33)30-34-28(18-37-30)20-7-5-4-6-8-20)16-27-23-10-9-21-15-22(36)11-13-31(21,2)26(23)12-14-32(27,29)3/h4-9,18,22-27,29,36H,10-16H2,1-3H3/t22-,23+,24?,25?,26-,27-,29-,31-,32-/m0/s1
InChIKey:
LWIGAZWGTRVWEI-FGODVMORSA-N

Cite this record

CBID:210034 http://www.chembase.cn/molecule-210034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
IUPAC Traditional name
2-[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
PubChem SID
164265944
PubChem CID
16403077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.156502  H Acceptors
H Donor LogD (pH = 5.5) 5.7968526 
LogD (pH = 7.4) 5.796781  Log P 5.796857 
Molar Refractivity 147.6703 cm3 Polarizability 58.795784 Å3
Polar Surface Area 73.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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