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1401419-89-3 molecular structure
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(1R,4S,5R,9R,10R,12R,14R)-10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

ChemBase ID: 304903
Molecular Formular: C20H30O5
Molecular Mass: 350.4492
Monoisotopic Mass: 350.20932406
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(CC2)C(=O)[C@@H]([C@@H]([C@@H](C1)O)C3)C)O)C)(C(=O)O)C
Canonical SMILES:
O[C@@H]1C[C@]2(O)[C@]3(C[C@H]1[C@@H](C)C3=O)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O
InChI:
InChI=1S/C20H30O5/c1-11-12-9-19(15(11)22)8-5-14-17(2,16(23)24)6-4-7-18(14,3)20(19,25)10-13(12)21/h11-14,21,25H,4-10H2,1-3H3,(H,23,24)/t11-,12?,13-,14-,17-,18-,19+,20-/m1/s1
InChIKey:
IZIVAPRKBMMUKE-AFXOWKGDSA-N

Cite this record

CBID:304903 http://www.chembase.cn/molecule-304903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S,5R,9R,10R,12R,14R)-10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
IUPAC Traditional name
(1R,4S,5R,9R,10R,12R,14R)-10,12-dihydroxy-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Synonyms
Pterisolic acid E
CAS Number
1401419-89-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01244
Data Source Data ID Price
BioBioPha
BBP01244 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.425644  H Acceptors
H Donor LogD (pH = 5.5) 1.2512385 
LogD (pH = 7.4) -0.50889283  Log P 2.3592093 
Molar Refractivity 91.2282 cm3 Polarizability 36.520473 Å3
Polar Surface Area 94.83 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

PATENTS

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