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22478-65-5 molecular structure
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(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol

ChemBase ID: 305196
Molecular Formular: C19H28O
Molecular Mass: 272.42502
Monoisotopic Mass: 272.21401552
SMILES and InChIs

SMILES:
C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)C)C)(C)O
Canonical SMILES:
CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)O)C
InChI:
InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
InChIKey:
SOJWLJKPIIODOH-GUDVDZBRSA-N

Cite this record

CBID:305196 http://www.chembase.cn/molecule-305196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
IUPAC Traditional name
(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
Synonyms
18-Norabieta-8,11,13-trien-4-ol
CAS Number
22478-65-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01627
Data Source Data ID Price
BioBioPha
BBP01627 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.761977  H Acceptors
H Donor LogD (pH = 5.5) 4.9418178 
LogD (pH = 7.4) 4.9418178  Log P 4.9418178 
Molar Refractivity 84.9338 cm3 Polarizability 33.23076 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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