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869384-82-7 molecular structure
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3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

ChemBase ID: 305719
Molecular Formular: C20H32O5
Molecular Mass: 352.46508
Monoisotopic Mass: 352.22497412
SMILES and InChIs

SMILES:
C1[C@H]([C@]([C@@H]2[C@@](C1)([C@@H]([C@H](CC2)CO)CCC1=CCOC1=O)C)(CO)C)O
Canonical SMILES:
OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CC[C@H]([C@@]2(C)CO)O
InChI:
InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1
InChIKey:
LMOGEODVJJLYGW-UQZPWQSVSA-N

Cite this record

CBID:305719 http://www.chembase.cn/molecule-305719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
IUPAC Traditional name
3-{2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-octahydronaphthalen-1-yl]ethyl}-5H-furan-2-one
Synonyms
14-Deoxy-17-hydroxyandrographolide
CAS Number
869384-82-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02304
Data Source Data ID Price
BioBioPha
BBP02304 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.368674  H Acceptors
H Donor LogD (pH = 5.5) 1.7261462 
LogD (pH = 7.4) 1.7261461  Log P 1.7261462 
Molar Refractivity 95.6432 cm3 Polarizability 37.782654 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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