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76423-69-3 molecular structure
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1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate

ChemBase ID: 103461
Molecular Formular: C29H44O7
Molecular Mass: 504.65546
Monoisotopic Mass: 504.30870375
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)OC12C(O)CC3(O)C(C=C(CO)CC4(O)C3C=C(C)C4=O)C1C2(C)C
Canonical SMILES:
CCCCCCCCCC(=O)OC12C(O)CC3(C(C1C2(C)C)C=C(CO)CC1(C3C=C(C1=O)C)O)O
InChI:
InChI=1S/C29H44O7/c1-5-6-7-8-9-10-11-12-23(32)36-29-22(31)16-27(34)20(24(29)26(29,3)4)14-19(17-30)15-28(35)21(27)13-18(2)25(28)33/h13-14,20-22,24,30-31,34-35H,5-12,15-17H2,1-4H3
InChIKey:
FEBWDDCKONYTGP-UHFFFAOYSA-N

Cite this record

CBID:103461 http://www.chembase.cn/molecule-103461.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-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
IUPAC Traditional name
1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl decanoate
Synonyms
PHORBOL-13-DECANOATE
CAS Number
76423-69-3
PubChem SID
162091327
PubChem CID
44134891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151855 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.555817  H Acceptors
H Donor LogD (pH = 5.5) 2.9934356 
LogD (pH = 7.4) 2.9934325  Log P 2.9934356 
Molar Refractivity 137.3464 cm3 Polarizability 54.086327 Å3
Polar Surface Area 124.29 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151855 external link
Liquid in ampoule POSSIBLE CARCINOGEN!

REFERENCES

REFERENCES

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PATENTS

PATENTS

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