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37558-16-0 molecular structure
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14-(butanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl butanoate

ChemBase ID: 103465
Molecular Formular: C28H40O8
Molecular Mass: 504.6124
Monoisotopic Mass: 504.27231824
SMILES and InChIs

SMILES:
CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)CCC
Canonical SMILES:
CCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)CCC)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
InChI:
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3
InChIKey:
BQJRUJTZSGYBEZ-UHFFFAOYSA-N

Cite this record

CBID:103465 http://www.chembase.cn/molecule-103465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-(butanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl butanoate
IUPAC Traditional name
14-(butanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl butanoate
Synonyms
PHORBOL-12,13-DIBUTYRATE
CAS Number
37558-16-0
PubChem SID
162090686
PubChem CID
500033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151859 external link Add to cart Please log in.
Data Source Data ID
PubChem 500033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.570371  H Acceptors
H Donor LogD (pH = 5.5) 2.391577 
LogD (pH = 7.4) 2.3915741  Log P 2.391577 
Molar Refractivity 132.5362 cm3 Polarizability 52.427135 Å3
Polar Surface Area 130.36 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
RTECS
EK7767000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151859 external link
White powder Moderate tumor promoter. POSSIBLE CARCINOGEN!

REFERENCES

REFERENCES

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PATENTS

PATENTS

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