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30315-04-9 molecular structure
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(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl acetate

ChemBase ID: 305014
Molecular Formular: C23H30O7
Molecular Mass: 418.4801
Monoisotopic Mass: 418.1991533
SMILES and InChIs

SMILES:
[C@@H]1(C[C@H]([C@H]2[C@](C1=O)([C@@H]1[C@]3([C@@H](C2)OC(=O)C[C@H]3C(=C(C1=O)OC)C)C)C)C)OC(=O)C
Canonical SMILES:
COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)OC(=O)C)C
InChI:
InChI=1S/C23H30O7/c1-10-7-15(29-12(3)24)21(27)23(5)13(10)8-16-22(4)14(9-17(25)30-16)11(2)19(28-6)18(26)20(22)23/h10,13-16,20H,7-9H2,1-6H3/t10-,13+,14+,15+,16-,20+,22-,23+/m1/s1
InChIKey:
XWNXCBLGFWPHOO-DPQKTLCVSA-N

Cite this record

CBID:305014 http://www.chembase.cn/molecule-305014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl acetate
IUPAC Traditional name
(1S,2S,4S,6R,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl acetate
Synonyms
Picrasin B acetate
CAS Number
30315-04-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01384
Data Source Data ID Price
BioBioPha
BBP01384 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.319927  H Acceptors
H Donor LogD (pH = 5.5) 2.2133107 
LogD (pH = 7.4) 2.2133107  Log P 2.2133107 
Molar Refractivity 107.0352 cm3 Polarizability 42.3864 Å3
Polar Surface Area 95.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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