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35109-93-4 molecular structure
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4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 305861
Molecular Formular: C30H44O7
Molecular Mass: 516.66616
Monoisotopic Mass: 516.30870375
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O)C
Canonical SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
InChI:
InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey:
BYZQVAOKDQTHHP-QFUJVLJYSA-N

Cite this record

CBID:305861 http://www.chembase.cn/molecule-305861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
adynerin
Synonyms
Adynerin
CAS Number
35109-93-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02492
Data Source Data ID Price
BioBioPha
BBP02492 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.181228  H Acceptors
H Donor LogD (pH = 5.5) 4.03656 
LogD (pH = 7.4) 3.6222804  Log P 4.0455046 
Molar Refractivity 135.6147 cm3 Polarizability 54.83283 Å3
Polar Surface Area 86.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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