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{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
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ChemBase ID:
105136
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Molecular Formular:
C30H36O7
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Molecular Mass:
508.60264
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Monoisotopic Mass:
508.24610349
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SMILES and InChIs
SMILES:
CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(COC(=O)C)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
Canonical SMILES:
O=C(OC12CC(C)C3(C(C1C2(C)C)C=C(COC(=O)C)CC1(C3C=C(C1=O)C)O)O)Cc1ccccc1
InChI:
InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3
InChIKey:
MEDVHSNRBPAIPU-UHFFFAOYSA-N
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Cite this record
CBID:105136 http://www.chembase.cn/molecule-105136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
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IUPAC Traditional name
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{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
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Synonyms
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12-DEOXYPHORBOL 13-PHENYLACETATE 20-ACETATE
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.575741
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.9690547
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LogD (pH = 7.4)
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2.9690518
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Log P
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2.9690547
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Molar Refractivity
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137.5396 cm3
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Polarizability
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53.990505 Å3
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Polar Surface Area
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110.13 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Purity
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99%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
MP Biomedicals -
02158902
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(dPPA) Purity: 99% Specifically activates PKC β. More potent for the β isozyme than for the α, g, δ, or ε. |
PATENTS
PATENTS
PubChem Patent
Google Patent