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164266103 molecular structure
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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]pentanedioic acid

ChemBase ID: 210193
Molecular Formular: C28H40N2O8
Molecular Mass: 532.6258
Monoisotopic Mass: 532.27846625
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)O)CCC(=O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
Canonical SMILES:
O=C(NC(C(=O)O)CCC(=O)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/C28H40N2O8/c1-16(31)28(37)13-10-21-19-5-4-17-14-18(8-11-26(17,2)20(19)9-12-27(21,28)3)30-38-15-23(32)29-22(25(35)36)6-7-24(33)34/h14,19-22,37H,4-13,15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36)/t19-,20+,21+,22?,26+,27+,28+/m1/s1
InChIKey:
RBABBIFBGXJHEC-ADWJXNHJSA-N

Cite this record

CBID:210193 http://www.chembase.cn/molecule-210193.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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]pentanedioic acid
IUPAC Traditional name
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]pentanedioic acid
PubChem SID
164266103
PubChem CID
71753235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.052823  H Acceptors
H Donor LogD (pH = 5.5) -1.3464803 
LogD (pH = 7.4) -4.2446127  Log P 1.5714247 
Molar Refractivity 136.5817 cm3 Polarizability 53.616657 Å3
Polar Surface Area 162.59 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

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