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22338-69-8 molecular structure
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(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

ChemBase ID: 305806
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@H](C(=C)[C@@H](CC1)C3)O)C)(C(=O)O)C
Canonical SMILES:
C=C1[C@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O
InChI:
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13?,14-,15-,16-,18+,19+,20+/m0/s1
InChIKey:
GVGJRXSJJHLPGZ-WOBUGCKXSA-N

Cite this record

CBID:305806 http://www.chembase.cn/molecule-305806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
IUPAC Traditional name
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Synonyms
Grandiflorolic acid
Grandifloric acid
CAS Number
22338-69-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02420
Data Source Data ID Price
BioBioPha
BBP02420 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7040067  H Acceptors
H Donor LogD (pH = 5.5) 2.8732913 
LogD (pH = 7.4) 1.0955206  Log P 3.732927 
Molar Refractivity 88.7251 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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