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56144-62-8 molecular structure
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14-(acetyloxy)-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 acetate

ChemBase ID: 103462
Molecular Formular: C24H32O8
Molecular Mass: 448.50608
Monoisotopic Mass: 448.20971798
SMILES and InChIs

SMILES:
CC1C(OC(=O)C)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)OC(=O)C
InChI:
InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3
InChIKey:
OMHXSAMFEJVCPT-UHFFFAOYSA-N

Cite this record

CBID:103462 http://www.chembase.cn/molecule-103462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
14-(acetyloxy)-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 acetate
IUPAC Traditional name
14-(acetyloxy)-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 acetate
Synonyms
PHORBOL-12,13-DIACETATE
4α-PHORBOL-12,13-DIACETATE
CAS Number
56144-62-8
24928-15-2
PubChem SID
162090605
PubChem CID
4195534

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4195534 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.570371  H Acceptors
H Donor LogD (pH = 5.5) 0.10136804 
LogD (pH = 7.4) 0.10136515  Log P 0.10136808 
Molar Refractivity 114.0804 cm3 Polarizability 45.10134 Å3
Polar Surface Area 130.36 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
GZ0651000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151856 external link
Off-white powder
Weak tumor promoter, weakly inflammatory.
POSSIBLE CARCINOGEN!
MP Biomedicals - 02159647 external link
Purity: 99%
Useful as a negative control for phorbol-12,13-diacetate. POSSIBLE CARCINOGEN!

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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