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63399-38-2 molecular structure
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(2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

ChemBase ID: 304516
Molecular Formular: C20H32O3
Molecular Mass: 320.46628
Monoisotopic Mass: 320.23514488
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/C(=O)O)/C)C)(C)C)O
Canonical SMILES:
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
InChI:
InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
InChIKey:
LNWOKEZJIRLIDO-ZJGHDVHGSA-N

Cite this record

CBID:304516 http://www.chembase.cn/molecule-304516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
IUPAC Traditional name
(2E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
Synonyms
Alepterolic acid
CAS Number
63399-38-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00727
Data Source Data ID Price
BioBioPha
BBP00727 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8164215  H Acceptors
H Donor LogD (pH = 5.5) 3.4840286 
LogD (pH = 7.4) 1.7106631  Log P 4.248774 
Molar Refractivity 93.4367 cm3 Polarizability 36.75377 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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