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164266123 molecular structure
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2-{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]propanamido}hexanoic acid

ChemBase ID: 210213
Molecular Formular: C32H49N3O7
Molecular Mass: 587.74736
Monoisotopic Mass: 587.35705092
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)NC(C(=O)O)CCCC)C)CC3)CC1)C)CC2)(C(=O)C)O)C
Canonical SMILES:
CCCCC(C(=O)O)NC(=O)C(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)C
InChI:
InChI=1S/C32H49N3O7/c1-6-7-8-26(29(39)40)34-28(38)19(2)33-27(37)18-42-35-22-11-14-30(4)21(17-22)9-10-23-24(30)12-15-31(5)25(23)13-16-32(31,41)20(3)36/h17,19,23-26,41H,6-16,18H2,1-5H3,(H,33,37)(H,34,38)(H,39,40)/t19?,23-,24+,25+,26?,30+,31+,32+/m1/s1
InChIKey:
VPBDKCJWEFIYJT-PJOXCWMZSA-N

Cite this record

CBID:210213 http://www.chembase.cn/molecule-210213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{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]propanamido}hexanoic acid
IUPAC Traditional name
2-{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]propanamido}hexanoic acid
PubChem SID
164266123
PubChem CID
71753236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9381874  H Acceptors
H Donor LogD (pH = 5.5) 1.872649 
LogD (pH = 7.4) 0.33035415  Log P 3.0660446 
Molar Refractivity 156.8147 cm3 Polarizability 61.61409 Å3
Polar Surface Area 154.39 Å2 Rotatable Bonds 11 
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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