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1,3-bis(propan-2-yl)-1-[(1S,2R,7R,10S,11S,14S,15S)-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadecane-14-carbonyl]urea
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ChemBase ID:
130065
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Molecular Formular:
C27H45N3O3
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Molecular Mass:
459.6645
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Monoisotopic Mass:
459.34609232
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SMILES and InChIs
SMILES:
O=C(NC(C)C)N(C(=O)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1N(C(=O)CC[C@]31C)C)C)C(C)C
Canonical SMILES:
CC(NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)N2C)C(C)C)C
InChI:
InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
InChIKey:
WMPQMBUXZHMEFZ-YJPJVVPASA-N
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Cite this record
CBID:130065 http://www.chembase.cn/molecule-130065.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,3-bis(propan-2-yl)-1-[(1S,2R,7R,10S,11S,14S,15S)-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadecane-14-carbonyl]urea
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IUPAC Traditional name
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Synonyms
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1-(4-methyl-3-oxo-4-aza-5-alpha-androstane-17-beta-carbonyl)-1,3- diisopropylurea
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Turosteride
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CAS Number
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PubChem SID
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PubChem CID
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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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15.038802
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.6709065
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LogD (pH = 7.4)
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3.6709096
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Log P
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3.6709096
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Molar Refractivity
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129.6679 cm3
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Polarizability
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51.170498 Å3
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Polar Surface Area
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69.72 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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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Admin Routes
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Oral
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Show
data source
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Legal Status
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Non-regulated
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent