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34302-37-9 molecular structure
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(1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol

ChemBase ID: 304779
Molecular Formular: C20H34O2
Molecular Mass: 306.48276
Monoisotopic Mass: 306.25588033
SMILES and InChIs

SMILES:
[C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)C)(C)C)O
Canonical SMILES:
O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@H]3C[C@@]1(CC2)C[C@@]3(C)O
InChI:
InChI=1S/C20H34O2/c1-17(2)10-14(21)11-18(3)15(17)7-8-20-9-13(5-6-16(18)20)19(4,22)12-20/h13-16,21-22H,5-12H2,1-4H3/t13?,14-,15-,16+,18-,19-,20+/m1/s1
InChIKey:
YVJJGMPQYRNACB-QYPSJRDYSA-N

Cite this record

CBID:304779 http://www.chembase.cn/molecule-304779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol
IUPAC Traditional name
(1S,4R,7R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol
Synonyms
2,16-Kauranediol
CAS Number
34302-37-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01055
Data Source Data ID Price
BioBioPha
BBP01055 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.302542  H Acceptors
H Donor LogD (pH = 5.5) 3.261858 
LogD (pH = 7.4) 3.2618582  Log P 3.2618582 
Molar Refractivity 89.2205 cm3 Polarizability 35.891087 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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