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164266044 molecular structure
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2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid

ChemBase ID: 210134
Molecular Formular: C31H40N2O5
Molecular Mass: 520.6597
Monoisotopic Mass: 520.29372239
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)O)c5ccccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
Canonical SMILES:
O=C(NC(c1ccccc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C31H40N2O5/c1-19(34)24-11-12-25-23-10-9-21-17-22(13-15-30(21,2)26(23)14-16-31(24,25)3)33-38-18-27(35)32-28(29(36)37)20-7-5-4-6-8-20/h4-8,17,23-26,28H,9-16,18H2,1-3H3,(H,32,35)(H,36,37)/t23-,24+,25-,26-,28?,30-,31+/m0/s1
InChIKey:
ASDBHPOHBLHBDB-IWNHSOKUSA-N

Cite this record

CBID:210134 http://www.chembase.cn/molecule-210134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid
IUPAC Traditional name
[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido](phenyl)acetic acid
PubChem SID
164266044
PubChem CID
71753234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2974393  H Acceptors
H Donor LogD (pH = 5.5) 2.9218578 
LogD (pH = 7.4) 1.4947939  Log P 4.0967298 
Molar Refractivity 144.2553 cm3 Polarizability 56.427124 Å3
Polar Surface Area 105.06 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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