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62596-34-3 molecular structure
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11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one

ChemBase ID: 305864
Molecular Formular: C25H22O6
Molecular Mass: 418.43858
Monoisotopic Mass: 418.14163842
SMILES and InChIs

SMILES:
c12cc(c3c(c1C=CC(O2)(C)C)oc1c(c3=O)C(Oc2c1ccc(c2)O)C=C(C)C)O
Canonical SMILES:
CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C)C
InChI:
InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
InChIKey:
GDQXJMLXEYSICD-UHFFFAOYSA-N

Cite this record

CBID:305864 http://www.chembase.cn/molecule-305864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one
IUPAC Traditional name
11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one
Synonyms
Cyclomorusin
CAS Number
62596-34-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02495
Data Source Data ID Price
BioBioPha
BBP02495 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5030007  H Acceptors
H Donor LogD (pH = 5.5) 4.803315 
LogD (pH = 7.4) 4.5489807  Log P 4.807576 
Molar Refractivity 118.4485 cm3 Polarizability 44.38231 Å3
Polar Surface Area 85.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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