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63768-17-2 molecular structure
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(1S,4S,5R,9R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

ChemBase ID: 305982
Molecular Formular: C20H28O3
Molecular Mass: 316.43452
Monoisotopic Mass: 316.20384476
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)(C1=C[C@@H]([C@@H]3C(=C)C[C@]1(CC2)C3)O)C)(C(=O)O)C
Canonical SMILES:
C=C1C[C@@]23C[C@@H]1[C@@H](O)C=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
InChI:
InChI=1S/C20H28O3/c1-12-10-20-8-5-15-18(2,6-4-7-19(15,3)17(22)23)16(20)9-14(21)13(12)11-20/h9,13-15,21H,1,4-8,10-11H2,2-3H3,(H,22,23)/t13?,14-,15-,18+,19+,20+/m0/s1
InChIKey:
YKLRBAUBANVECM-HAKRHLELSA-N

Cite this record

CBID:305982 http://www.chembase.cn/molecule-305982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5R,9R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
IUPAC Traditional name
(1S,4S,5R,9R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
Synonyms
12α-Hydroxygrandiflorenic acid
CAS Number
63768-17-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02658
Data Source Data ID Price
BioBioPha
BBP02658 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6706357  H Acceptors
H Donor LogD (pH = 5.5) 2.3609042 
LogD (pH = 7.4) 0.58309776  Log P 3.249394 
Molar Refractivity 89.6521 cm3 Polarizability 35.295948 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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