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1174017-37-8 molecular structure
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1,3,7,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one

ChemBase ID: 305516
Molecular Formular: C30H32O7
Molecular Mass: 504.57088
Monoisotopic Mass: 504.21480336
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1CC=C(C)C)oc1c(c2=O)C(Oc2c1cc(c(c2)O)O)C=C(C)C)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C
InChI:
InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3
InChIKey:
MOPJKKUUKHCZPG-UHFFFAOYSA-N

Cite this record

CBID:305516 http://www.chembase.cn/molecule-305516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,7,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one
IUPAC Traditional name
cyclorigidol
Synonyms
Artoheterophyllin B
CAS Number
1174017-37-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02037
Data Source Data ID Price
BioBioPha
BBP02037 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.162289  H Acceptors
H Donor LogD (pH = 5.5) 6.6718163 
LogD (pH = 7.4) 5.4162307  Log P 6.756956 
Molar Refractivity 146.5025 cm3 Polarizability 54.528755 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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