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35030-38-7 molecular structure
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(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid

ChemBase ID: 305807
Molecular Formular: C20H30O3
Molecular Mass: 318.4504
Monoisotopic Mass: 318.21949482
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)C[C@H](CC1)C(=C3)CO)C)(C(=O)O)C
Canonical SMILES:
OCC1=C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
InChI:
InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1
InChIKey:
XEQHVCXFKPCQNM-PMHNSBFUSA-N

Cite this record

CBID:305807 http://www.chembase.cn/molecule-305807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
IUPAC Traditional name
(1S,4S,5R,9S,10S,13R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Synonyms
ent-17-Hydroxykaur-15-en-19-oic acid
CAS Number
35030-38-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02421
Data Source Data ID Price
BioBioPha
BBP02421 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6530833  H Acceptors
H Donor LogD (pH = 5.5) 2.5653453 
LogD (pH = 7.4) 0.7877531  Log P 3.469126 
Molar Refractivity 90.2108 cm3 Polarizability 35.538048 Å3
Polar Surface Area 57.53 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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