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2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate
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ChemBase ID:
210333
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Molecular Formular:
C28H30O6
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Molecular Mass:
462.5342
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Monoisotopic Mass:
462.20423868
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COC(=O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C28H30O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,10,12,14,20-21,24,33H,8-9,11,13,15-16H2,1-2H3/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKey:
LKBOAVLENJUIHT-FEHSMJKKSA-N
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Cite this record
CBID:210333 http://www.chembase.cn/molecule-210333.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate
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IUPAC Traditional name
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2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate
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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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12.601075
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.153804
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LogD (pH = 7.4)
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4.1538014
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Log P
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4.153804
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Molar Refractivity
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127.3901 cm3
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Polarizability
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49.0352 Å3
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Polar Surface Area
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97.74 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent