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63543-52-2 molecular structure
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(1R,2R,7R,10R,11R,14S,15R)-14-{4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 304374
Molecular Formular: C30H48O2
Molecular Mass: 440.70092
Monoisotopic Mass: 440.36543078
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)C(=C)CC[C@H]1C(C)(C)O1)C)C)C)(C)C
Canonical SMILES:
C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC[C@@H]1OC1(C)C
InChI:
InChI=1S/C30H48O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25+,28+,29-,30-/m1/s1
InChIKey:
HKRMRIDUAZDXGO-UGJKGGJJSA-N

Cite this record

CBID:304374 http://www.chembase.cn/molecule-304374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,7R,10R,11R,14S,15R)-14-{4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(1R,2R,7R,10R,11R,14S,15R)-14-{4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
24,25-Epoxydammar-20(21)-en-3-one
CAS Number
63543-52-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00537
Data Source Data ID Price
BioBioPha
BBP00537 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.96217  H Acceptors
H Donor LogD (pH = 5.5) 7.3930564 
LogD (pH = 7.4) 7.3930564  Log P 7.3930564 
Molar Refractivity 131.754 cm3 Polarizability 52.88918 Å3
Polar Surface Area 29.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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