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53202-98-5 molecular structure
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13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate

ChemBase ID: 104512
Molecular Formular: C38H60O9
Molecular Mass: 660.8776
Monoisotopic Mass: 660.4237335
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(CO)C12OC(=O)C
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)CO)C=C(CC1(C2C=C(C1=O)C)O)CO
InChI:
InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3
InChIKey:
DYHBGVHTKOPQDM-UHFFFAOYSA-N

Cite this record

CBID:104512 http://www.chembase.cn/molecule-104512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate
IUPAC Traditional name
13-(acetyloxy)-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl hexadecanoate
Synonyms
PHORBOL 16-HYDROXY 12-PALMITATE 13-ACETATE
CAS Number
53202-98-5
PubChem SID
162091566
PubChem CID
4411031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156221 external link Add to cart Please log in.
Data Source Data ID
PubChem 4411031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.568786  H Acceptors
H Donor LogD (pH = 5.5) 5.300525 
LogD (pH = 7.4) 5.3005223  Log P 5.300525 
Molar Refractivity 180.295 cm3 Polarizability 71.42791 Å3
Polar Surface Area 150.59 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156221 external link
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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