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164266203 molecular structure
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methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

ChemBase ID: 210293
Molecular Formular: C32H42N2O6
Molecular Mass: 550.68568
Monoisotopic Mass: 550.30428707
SMILES and InChIs

SMILES:
[C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)OC)c4ccccc4)CC3)CC1)C)CC2)(C(=O)C)O)C
Canonical SMILES:
COC(=O)C(c1ccccc1)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI:
InChI=1S/C32H42N2O6/c1-20(35)32(38)17-14-26-24-11-10-22-18-23(12-15-30(22,2)25(24)13-16-31(26,32)3)34-40-19-27(36)33-28(29(37)39-4)21-8-6-5-7-9-21/h5-9,18,24-26,28,38H,10-17,19H2,1-4H3,(H,33,36)/t24-,25+,26+,28?,30+,31+,32+/m1/s1
InChIKey:
PTNIEZIDVYVAQH-BOMMIHPLSA-N

Cite this record

CBID:210293 http://www.chembase.cn/molecule-210293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate
IUPAC Traditional name
methyl 2-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate
PubChem SID
164266203
PubChem CID
71753238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753238 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.783681  H Acceptors
H Donor LogD (pH = 5.5) 4.237906 
LogD (pH = 7.4) 4.2435546  Log P 4.2436433 
Molar Refractivity 150.4244 cm3 Polarizability 59.151005 Å3
Polar Surface Area 114.29 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Z/E & Diastereomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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