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120462-45-5 molecular structure
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2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate

ChemBase ID: 304568
Molecular Formular: C22H30O7
Molecular Mass: 406.4694
Monoisotopic Mass: 406.1991533
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)(C1=C([C@@H]([C@H]2O)O)C(=O)C(=C(C1=O)O)C(COC(=O)C)C)C)(C)C
Canonical SMILES:
CC(=O)OCC(C1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)C
InChI:
InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,25-26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1
InChIKey:
LWRDWSSDMZOMRX-BGPWKCDQSA-N

Cite this record

CBID:304568 http://www.chembase.cn/molecule-304568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-yl]propyl acetate
IUPAC Traditional name
2-[(4bS,8aS,9S,10S)-3,9,10-trihydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
Synonyms
Lophanthoidin E
CAS Number
120462-45-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60042
Data Source Data ID Price
BioBioPha
BBP60042 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8288007  H Acceptors
H Donor LogD (pH = 5.5) 1.4233392 
LogD (pH = 7.4) 0.012361459  Log P 1.5903094 
Molar Refractivity 106.4159 cm3 Polarizability 41.42349 Å3
Polar Surface Area 121.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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