Home > Compound List > Compound details
57444-62-9 molecular structure
click picture or here to close

[(1R,6R,13R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

ChemBase ID: 129246
Molecular Formular: C37H40O9
Molecular Mass: 628.7081
Monoisotopic Mass: 628.26723286
SMILES and InChIs

SMILES:
Oc1ccc(cc1OC)CC(=O)OCC1=CC2[C@]3(C4[C@@](C1)(O)C(=O)C(=C4)C)O[C@@]1(O[C@](C[C@H]3C)(C(=C)C)C2O1)Cc1ccccc1
Canonical SMILES:
COc1cc(ccc1O)CC(=O)OCC1=CC2C3O[C@@]4(O[C@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
InChI:
InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27?,30?,33?,34-,35-,36+,37-/m1/s1
InChIKey:
DSDNAKHZNJAGHN-BWVJFJMLSA-N

Cite this record

CBID:129246 http://www.chembase.cn/molecule-129246.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R,6R,13R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
IUPAC Traditional name
resiniferatoxin
Synonyms
Resiniferatoxin
CAS Number
57444-62-9
PubChem SID
162223540
PubChem CID
104826
57090162
CHEMBL
448382
Chemspider ID
21106474
MeSH Name
resiniferatoxin
Wikipedia Title
Resiniferatoxin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.935402  H Acceptors
H Donor LogD (pH = 5.5) 5.588857 
LogD (pH = 7.4) 5.587617  Log P 5.588873 
Molar Refractivity 170.105 cm3 Polarizability 66.35291 Å3
Polar Surface Area 120.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Density
1.35 ± 0.1 g/cm3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

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