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26121-56-2 molecular structure
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(1S,2S,4S,6R,7S,9R,13R,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione

ChemBase ID: 305146
Molecular Formular: C21H28O6
Molecular Mass: 376.44342
Monoisotopic Mass: 376.18858862
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)O
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)O)C
InChI:
InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1
InChIKey:
GESOKLRVLMVNMO-WCAPFRRUSA-N

Cite this record

CBID:305146 http://www.chembase.cn/molecule-305146.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)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
IUPAC Traditional name
(1S,2S,4S,6R,7S,9R,13R,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
Synonyms
Nigakilactone I
Simalikalactone B
Picrasin B
CAS Number
26121-56-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01560
Data Source Data ID Price
BioBioPha
BBP01560 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.38324  H Acceptors
H Donor LogD (pH = 5.5) 1.7721852 
LogD (pH = 7.4) 1.7721848  Log P 1.7721852 
Molar Refractivity 97.8837 cm3 Polarizability 38.535545 Å3
Polar Surface Area 89.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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