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14-(tert-butylcarbamoyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-diene-5-carboxylic acid
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ChemBase ID:
127274
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Molecular Formular:
C25H37NO3
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Molecular Mass:
399.56618
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Monoisotopic Mass:
399.27734405
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SMILES and InChIs
SMILES:
CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O
Canonical SMILES:
OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C
InChI:
InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)
InChIKey:
VAPSMQAHNAZRKC-UHFFFAOYSA-N
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Cite this record
CBID:127274 http://www.chembase.cn/molecule-127274.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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14-(tert-butylcarbamoyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-diene-5-carboxylic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.579531
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.2134383
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LogD (pH = 7.4)
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1.4385273
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Log P
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4.1822767
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Molar Refractivity
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116.1764 cm3
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Polarizability
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45.09324 Å3
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Polar Surface Area
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66.4 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent