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36545-53-6 molecular structure
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6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one

ChemBase ID: 305673
Molecular Formular: C30H30O7
Molecular Mass: 502.555
Monoisotopic Mass: 502.1991533
SMILES and InChIs

SMILES:
c12c(c(c3c(c1CC=C(C)C)oc1c(c3=O)C(Oc3c1cc(c(c3)O)O)C=C(C)C)O)C=CC(O2)(C)C
Canonical SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C
InChI:
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3
InChIKey:
ZZPIXEJZTXAVCX-UHFFFAOYSA-N

Cite this record

CBID:305673 http://www.chembase.cn/molecule-305673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one
IUPAC Traditional name
6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,14,16(21),17-octaen-13-one
Synonyms
Cycloheterophyllin
CAS Number
36545-53-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02247
Data Source Data ID Price
BioBioPha
BBP02247 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.171869  H Acceptors
H Donor LogD (pH = 5.5) 6.223501 
LogD (pH = 7.4) 5.796893  Log P 6.232578 
Molar Refractivity 144.6722 cm3 Polarizability 53.95004 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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REFERENCES

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PATENTS

PATENTS

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