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81264-00-8 molecular structure
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(1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

ChemBase ID: 304848
Molecular Formular: C20H28O5
Molecular Mass: 348.43332
Monoisotopic Mass: 348.193674
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(C[C@H]2O)C(=O)C(=C)C(CC1)C3)O)C)(C(=O)O)C
Canonical SMILES:
C=C1C2CC[C@@]3([C@](C1=O)(C2)C[C@@H](O)[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)O
InChI:
InChI=1S/C20H28O5/c1-11-12-5-8-20(25)18(3)7-4-6-17(2,16(23)24)14(18)13(21)10-19(20,9-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)/t12?,13-,14-,17-,18-,19-,20-/m1/s1
InChIKey:
UTVJJCFYCUPKOU-VIWGFXGCSA-N

Cite this record

CBID:304848 http://www.chembase.cn/molecule-304848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
IUPAC Traditional name
(1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Synonyms
ent-6α,9α-Dihydroxy -15-oxokaur-16-en-19-oic acid
CAS Number
81264-00-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01164
Data Source Data ID Price
BioBioPha
BBP01164 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.393195  H Acceptors
H Donor LogD (pH = 5.5) 1.2024593 
LogD (pH = 7.4) -0.5529144  Log P 2.3403246 
Molar Refractivity 91.0752 cm3 Polarizability 36.273705 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
96.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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