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27127-79-3 molecular structure
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4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 306169
Molecular Formular: C42H66O18
Molecular Mass: 858.96264
Monoisotopic Mass: 858.42491527
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Canonical SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C
InChI:
InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1
InChIKey:
GZVMBXDQUQRICT-RCGIHWJFSA-N

Cite this record

CBID:306169 http://www.chembase.cn/molecule-306169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
thevetin B
Synonyms
Thevetin B
CAS Number
27127-79-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02923
Data Source Data ID Price
BioBioPha
BBP02923 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1826253  H Acceptors 17 
H Donor LogD (pH = 5.5) -0.5640322 
LogD (pH = 7.4) -0.97748345  Log P -0.5551159 
Molar Refractivity 204.088 cm3 Polarizability 83.593315 Å3
Polar Surface Area 272.98 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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