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32752-29-7 molecular structure
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1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate

ChemBase ID: 104513
Molecular Formular: C22H30O7
Molecular Mass: 406.4694
Monoisotopic Mass: 406.1991533
SMILES and InChIs

SMILES:
CC1C(O)C2(OC(=O)C)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
Canonical SMILES:
OCC1=CC2C3C(C3(C)C)(OC(=O)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)O
InChI:
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3
InChIKey:
SDSVJYOOAPRSDA-UHFFFAOYSA-N

Cite this record

CBID:104513 http://www.chembase.cn/molecule-104513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate
IUPAC Traditional name
@13-acetylphorbol
Synonyms
PHORBOL 13-MONOACETATE
CAS Number
32752-29-7
PubChem SID
162092745
PubChem CID
612057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156223 external link Add to cart Please log in.
Data Source Data ID
PubChem 612057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.535879  H Acceptors
H Donor LogD (pH = 5.5) -0.33975738 
LogD (pH = 7.4) -0.3397605  Log P -0.33975732 
Molar Refractivity 104.9289 cm3 Polarizability 41.24931 Å3
Polar Surface Area 124.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
GZ0612000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156223 external link
Off-white powder
POSSIBLE CARCINOGEN!

REFERENCES

REFERENCES

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PATENTS

PATENTS

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