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164256093 molecular structure
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(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic acid

ChemBase ID: 200183
Molecular Formular: C28H27NO6
Molecular Mass: 473.51708
Monoisotopic Mass: 473.18383759
SMILES and InChIs

SMILES:
c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc3c1CCCC3)c2C
Canonical SMILES:
O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)N[C@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C28H27NO6/c1-15-19-13-21-18-10-6-7-11-23(18)34-26(21)16(2)25(19)35-28(33)20(15)14-24(30)29-22(27(31)32)12-17-8-4-3-5-9-17/h3-5,8-9,13,22H,6-7,10-12,14H2,1-2H3,(H,29,30)(H,31,32)/t22-/m0/s1
InChIKey:
PAYVUEHXDUHQIG-QFIPXVFZSA-N

Cite this record

CBID:200183 http://www.chembase.cn/molecule-200183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-(2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)-3-phenylpropanoic acid
PubChem SID
164256093
PubChem CID
1805339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5410898  H Acceptors
H Donor LogD (pH = 5.5) 2.6591918 
LogD (pH = 7.4) 1.2486289  Log P 4.6113315 
Molar Refractivity 129.7665 cm3 Polarizability 50.684242 Å3
Polar Surface Area 105.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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