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137099-09-3 molecular structure
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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

ChemBase ID: 130065
Molecular Formular: C27H45N3O3
Molecular Mass: 459.6645
Monoisotopic Mass: 459.34609232
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

Cite this record

CBID:130065 http://www.chembase.cn/molecule-130065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
turosteride
Synonyms
1-(4-methyl-3-oxo-4-aza-5-alpha-androstane-17-beta-carbonyl)-1,3- diisopropylurea
Turosteride
CAS Number
137099-09-3
PubChem SID
162224350
PubChem CID
65986
Chemspider ID
59380
Unique Ingredient Identifier
LU1LTK666W
Wikipedia Title
Turosteride

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.038802  H Acceptors
H Donor LogD (pH = 5.5) 3.6709065 
LogD (pH = 7.4) 3.6709096  Log P 3.6709096 
Molar Refractivity 129.6679 cm3 Polarizability 51.170498 Å3
Polar Surface Area 69.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
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Legal Status
Non-regulated expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

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