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20248-08-2 molecular structure
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(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-one

ChemBase ID: 304250
Molecular Formular: C30H48O
Molecular Mass: 424.70152
Monoisotopic Mass: 424.37051616
SMILES and InChIs

SMILES:
C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C3[C@](CC2)(C)CCC(C3)(C)C)CC1)C)C)C)(C)C
Canonical SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C
InChI:
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22-,23+,27+,28-,29+,30+/m0/s1
InChIKey:
KPUDOJPVQQJLGI-CKARLABJSA-N

Cite this record

CBID:304250 http://www.chembase.cn/molecule-304250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-one
IUPAC Traditional name
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
Synonyms
13(18)-Oleanen-3-one
CAS Number
20248-08-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00376
Data Source Data ID Price
BioBioPha
BBP00376 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.961897  H Acceptors
H Donor LogD (pH = 5.5) 7.923011 
LogD (pH = 7.4) 7.923011  Log P 7.923011 
Molar Refractivity 130.8184 cm3 Polarizability 52.226444 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. 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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