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2-[(1S,2R,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-phenylpropanoate
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ChemBase ID:
179881
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Molecular Formular:
C30H38O4
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Molecular Mass:
462.62032
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Monoisotopic Mass:
462.2770097
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SMILES and InChIs
SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CCC1C(=O)COC(=O)CCc1ccccc1)C
Canonical SMILES:
O=C(CCc1ccccc1)OCC(=O)C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C30H38O4/c1-29-16-14-22(31)18-21(29)9-10-23-24-11-12-26(30(24,2)17-15-25(23)29)27(32)19-34-28(33)13-8-20-6-4-3-5-7-20/h3-7,18,23-26H,8-17,19H2,1-2H3/t23-,24-,25-,26?,29-,30-/m0/s1
InChIKey:
WPQKMAWYKDSBAX-ALPGBOSFSA-N
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Cite this record
CBID:179881 http://www.chembase.cn/molecule-179881.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-phenylpropanoate
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IUPAC Traditional name
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2-[(1S,2R,10S,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-phenylpropanoate
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Synonyms
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Cortexone phenylpropionate
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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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17.184473
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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6.05139
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LogD (pH = 7.4)
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6.05139
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Log P
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6.05139
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Molar Refractivity
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132.8819 cm3
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Polarizability
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52.280724 Å3
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Polar Surface Area
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60.44 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
Pharmacology Properties
Product Information
Bioassay(PubChem)
Mechanism of Action
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Mineralocorticoid
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Show
data source
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Application(s)
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Mineralocorticoid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent