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57444-62-9 molecular structure
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[13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

ChemBase ID: 104587
Molecular Formular: C37H40O9
Molecular Mass: 628.7081
Monoisotopic Mass: 628.26723286
SMILES and InChIs

SMILES:
COc1cc(CC(=O)OCC2=CC3C4OC5(Cc6ccccc6)OC4(CC(C)C3(O5)C3C=C(C)C(=O)C3(O)C2)C(=C)C)ccc1O
Canonical SMILES:
COc1cc(ccc1O)CC(=O)OCC1=CC2C3OC4(OC2(C2C(C1)(O)C(=O)C(=C2)C)C(CC3(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
InChIKey:
DSDNAKHZNJAGHN-UHFFFAOYSA-N

Cite this record

CBID:104587 http://www.chembase.cn/molecule-104587.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
IUPAC Traditional name
[13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate
Synonyms
RESINIFERATOXIN
CAS Number
57444-62-9
PubChem SID
162091606
PubChem CID
5148108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156505 external link Add to cart Please log in.
Data Source Data ID
PubChem 5148108 external link

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

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156505 external link
From Euphorbia poisonii
Purity: 95%
Diterpene ester related to phorbol1 but apparently not tumorigenic.2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sorg, B., et al., J. Nat. Prod. , 45 : 347, (1982).
  • • Hergenhahn, M., et al., J. Cancer Res. Clin. Oncol. , 108 : 98, (1984).
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PATENTS

PATENTS

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INTERNET

INTERNET

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