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219721-33-2 molecular structure
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3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one

ChemBase ID: 305720
Molecular Formular: C20H30O5
Molecular Mass: 350.4492
Monoisotopic Mass: 350.20932406
SMILES and InChIs

SMILES:
C1[C@H]([C@@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)C[C@@H](C1=CCOC1=O)O)C)(C)CO)O
Canonical SMILES:
OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@@H](C1=CCOC1=O)O)C
InChI:
InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKey:
KHQNSSJNIXVKMK-XWIHJEQYSA-N

Cite this record

CBID:305720 http://www.chembase.cn/molecule-305720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-1-hydroxyethyl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-5H-furan-2-one
Synonyms
14-Deoxy-12-hydroxyandrographolide
CAS Number
219721-33-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02305
Data Source Data ID Price
BioBioPha
BBP02305 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.012745  H Acceptors
H Donor LogD (pH = 5.5) 1.5064142 
LogD (pH = 7.4) 1.506414  Log P 1.5064142 
Molar Refractivity 95.0845 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)
Apperance
Solid expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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