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76808-15-6 molecular structure
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3-ethyl-4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)oxetan-2-one

ChemBase ID: 104959
Molecular Formular: C21H36O4
Molecular Mass: 352.50814
Monoisotopic Mass: 352.26135963
SMILES and InChIs

SMILES:
CCC(C)C(O)C(C)C(=O)C(C)/C=C(\C)/CC(C)C1OC(=O)C1CC
Canonical SMILES:
CCC(C(C(C(=O)C(/C=C(/CC(C1OC(=O)C1CC)C)\C)C)C)O)C
InChI:
InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3
InChIKey:
UNBMQQNYLCPCHS-UHFFFAOYSA-N

Cite this record

CBID:104959 http://www.chembase.cn/molecule-104959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)oxetan-2-one
IUPAC Traditional name
3-ethyl-4-(9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl)oxetan-2-one
Synonyms
2-Ethyl-3,11-dihydroxy-4,6,8,10,12-pentamethyl-9-oxo-6-tetradecenoic acid 1,3-lactone
EBELACTONE B
CAS Number
76808-15-6
PubChem SID
162092203
PubChem CID
5819825

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02157895 external link Add to cart Please log in.
Data Source Data ID
PubChem 5819825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.498025  H Acceptors
H Donor LogD (pH = 5.5) 5.0759892 
LogD (pH = 7.4) 5.0759892  Log P 5.0759892 
Molar Refractivity 100.7281 cm3 Polarizability 39.892128 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
RQ7720000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157895 external link
Inhibitor for esterase, lipase and N-formyl-methionine aminopeptidase.

REFERENCES

REFERENCES

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  • • Uotani, K., et al., J. Antibiotics , 35 : 1670 (1982).
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PATENTS

PATENTS

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INTERNET

INTERNET

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