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26241-63-4 molecular structure
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(1S,2S,6S,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

ChemBase ID: 133581
Molecular Formular: C20H28O6
Molecular Mass: 364.43272
Monoisotopic Mass: 364.18858862
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]([C@@]2([C@H](C2(C)C)[C@H]2[C@]1([C@@H]1C=C(C(=O)[C@@]1(CC(=C2)CO)O)C)O)O)O
Canonical SMILES:
OCC1=C[C@H]2[C@@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@](C1)(O)C(=O)C(=C2)C)O)C)O
InChI:
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14?,16-,18+,19-,20-/m1/s1
InChIKey:
QGVLYPPODPLXMB-IVUHWGAKSA-N

Cite this record

CBID:133581 http://www.chembase.cn/molecule-133581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,6S,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
IUPAC Traditional name
(1S,2S,6S,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
Synonyms
4α,9α,12β,13α,20-pentahydroxytiglia-1,6-dien-3-one
4α-PHR
Isophorbol
4α-Phorbol
CAS Number
26241-63-4
MDL Number
MFCD00036738
PubChem SID
24898565
162227858
PubChem CID
71308688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4888 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.48295  H Acceptors
H Donor LogD (pH = 5.5) -0.7808828 
LogD (pH = 7.4) -0.78088635  Log P -0.7808827 
Molar Refractivity 95.7774 cm3 Polarizability 37.398468 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
26/27/28-36/37/38 expand Show data source
Safety Statements
26-27-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H315-H319-H330-H335 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P4888 external link
Application
Phorbol that is not biologically active; can be used as a negative control

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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