Home > Compound List > Compound details
164266174 molecular structure
click picture or here to close

5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

ChemBase ID: 210264
Molecular Formular: C28H42N2O8
Molecular Mass: 534.64168
Monoisotopic Mass: 534.29411631
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC3)CC1)C)[C@H](C2)O)O)C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)NCCCCC(=O)O)/CC[C@]12C
InChI:
InChI=1S/C28H42N2O8/c1-26-10-8-18(30-38-16-23(34)29-12-4-3-5-24(35)36)13-17(26)6-7-19-20-9-11-28(37,22(33)15-31)27(20,2)14-21(32)25(19)26/h13,19-21,25,31-32,37H,3-12,14-16H2,1-2H3,(H,29,34)(H,35,36)/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKey:
AIHZHCQTJZXZEQ-AYVLZSQQSA-N

Cite this record

CBID:210264 http://www.chembase.cn/molecule-210264.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
IUPAC Traditional name
5-[2-({[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
PubChem SID
164266174
PubChem CID
16403207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2195635  H Acceptors
H Donor LogD (pH = 5.5) -0.38355935 
LogD (pH = 7.4) -2.0741608  Log P 0.6372424 
Molar Refractivity 138.6475 cm3 Polarizability 54.329887 Å3
Polar Surface Area 165.75 Å2 Rotatable Bonds 10 
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle