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61218-44-8 molecular structure
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(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol

ChemBase ID: 306053
Molecular Formular: C16H12O6
Molecular Mass: 300.26288
Monoisotopic Mass: 300.0633881
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
Canonical SMILES:
Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O
InChI:
InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m0/s1
InChIKey:
GLMPLZUBQDAZEN-JKSUJKDBSA-N

Cite this record

CBID:306053 http://www.chembase.cn/molecule-306053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol
IUPAC Traditional name
(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaene-1,16-diol
Synonyms
6a-Hydroxymaackiain
CAS Number
61218-44-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02758
Data Source Data ID Price
BioBioPha
BBP02758 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.413307  H Acceptors
H Donor LogD (pH = 5.5) 1.6348951 
LogD (pH = 7.4) 1.630782  Log P 1.6349478 
Molar Refractivity 73.4527 cm3 Polarizability 29.09291 Å3
Polar Surface Area 77.38 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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