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52659-56-0 molecular structure
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(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol

ChemBase ID: 304435
Molecular Formular: C20H34O4
Molecular Mass: 338.48156
Monoisotopic Mass: 338.24570957
SMILES and InChIs

SMILES:
[C@H]1(C[C@]([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](CO)O)C)CC2)C)(CO)C)O
Canonical SMILES:
OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O
InChI:
InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1
InChIKey:
NRYNTARIOIRWAB-JPDRSCFKSA-N

Cite this record

CBID:304435 http://www.chembase.cn/molecule-304435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]ethane-1,2-diol
IUPAC Traditional name
kirenol
Synonyms
Kirenol
CAS Number
52659-56-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00621
Data Source Data ID Price
BioBioPha
BBP00621 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.789102  H Acceptors
H Donor LogD (pH = 5.5) 1.1563156 
LogD (pH = 7.4) 1.1563153  Log P 1.1563156 
Molar Refractivity 95.1539 cm3 Polarizability 37.618214 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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