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5508-58-7 molecular structure
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3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

ChemBase ID: 125857
Molecular Formular: C20H30O5
Molecular Mass: 350.4492
Monoisotopic Mass: 350.20932406
SMILES and InChIs

SMILES:
OC1COC(=O)/C/1=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(CO)[C@H](O)CC[C@@]12C
Canonical SMILES:
OCC1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(O)COC1=O)C
InChI:
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/t14-,15?,16+,17-,19+,20?/m1/s1
InChIKey:
BOJKULTULYSRAS-FKRNGKFSSA-N

Cite this record

CBID:125857 http://www.chembase.cn/molecule-125857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
IUPAC Traditional name
3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
Synonyms
Andrographolide
CAS Number
5508-58-7
PubChem SID
162220202
PubChem CID
71308151
5318517
CHEBI ID
65408
Chemspider ID
16735664
Unique Ingredient Identifier
410105JHGR
Wikipedia Title
Andrographolide

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.477876  H Acceptors
H Donor LogD (pH = 5.5) 1.6623217 
LogD (pH = 7.4) 1.6623213  Log P 1.6623217 
Molar Refractivity 94.9305 cm3 Polarizability 37.537582 Å3
Polar Surface Area 86.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Sparingly soluble in water expand Show data source
Apperance
Rhombic prisms or plates from ethanol or methanol expand Show data source
Melting Point
230-231 °C expand Show data source
Density
1.2317 g/cm3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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