Home > Compound List > Compound details
37975-61-4 molecular structure
click picture or here to close

(6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate

ChemBase ID: 179845
Molecular Formular: C24H26O9
Molecular Mass: 458.45784
Monoisotopic Mass: 458.15768241
SMILES and InChIs

SMILES:
C1(OC1C)(C(=O)O[C@@H]1[C@@H](c2c(OC1(C)C)cc1oc(=O)ccc1c2)OC(=O)C1(OC1C)C)C
Canonical SMILES:
O=c1ccc2c(o1)cc1c(c2)[C@@H](OC(=O)C2(C)OC2C)[C@H](C(O1)(C)C)OC(=O)C1(C)OC1C
InChI:
InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3/t11?,12?,18-,19-,23?,24?/m1/s1
InChIKey:
XVGNCXGTKQLGAI-IYPHTAOHSA-N

Cite this record

CBID:179845 http://www.chembase.cn/molecule-179845.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate
IUPAC Traditional name
(6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate
Synonyms
Peuarenin
CAS Number
37975-61-4
PubChem SID
164235755
PubChem CID
3084679

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
Bio-0645 external link Add to cart Please log in.
Data Source Data ID
PubChem 3084679 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1269498  LogD (pH = 7.4) 3.1269498 
Log P 3.1269498  Molar Refractivity 112.575 cm3
Polarizability 44.85767 Å3 Polar Surface Area 113.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Calcium antagonist expand Show data source
Biological Source
From Peucedanum arenarium expand Show data source
Application(s)
Coronary vasodilator 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