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164256368 molecular structure
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4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid

ChemBase ID: 200458
Molecular Formular: C30H38N2O5
Molecular Mass: 506.63312
Monoisotopic Mass: 506.27807233
SMILES and InChIs

SMILES:
[C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
Canonical SMILES:
O=C(NCc1ccc(cc1)C(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
InChI:
InChI=1S/C30H38N2O5/c1-28-13-10-22(32-37-18-26(33)31-17-19-4-6-20(7-5-19)27(34)35)16-21(28)8-9-23-24(28)11-14-29(2)25(23)12-15-30(29,3)36/h4-7,10,13,16,23-25,36H,8-9,11-12,14-15,17-18H2,1-3H3,(H,31,33)(H,34,35)/t23?,24?,25?,28-,29-,30-/m0/s1
InChIKey:
BFCOXYSQFYFQOO-TWWBQJDGSA-N

Cite this record

CBID:200458 http://www.chembase.cn/molecule-200458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
IUPAC Traditional name
4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}benzoic acid
PubChem SID
164256368
PubChem CID
16399642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.349918  H Acceptors
H Donor LogD (pH = 5.5) 2.8474445 
LogD (pH = 7.4) 1.1879362  Log P 3.7223246 
Molar Refractivity 143.1376 cm3 Polarizability 54.86156 Å3
Polar Surface Area 108.22 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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