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77263-06-0 molecular structure
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(1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

ChemBase ID: 305987
Molecular Formular: C25H28O4
Molecular Mass: 392.48742
Monoisotopic Mass: 392.19875938
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C
InChI:
InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1
InChIKey:
LDKAMVCGTURXMH-CPJSRVTESA-N

Cite this record

CBID:305987 http://www.chembase.cn/molecule-305987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
IUPAC Traditional name
(1R,10R)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
Synonyms
Erythrabyssin II
CAS Number
77263-06-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02663
Data Source Data ID Price
BioBioPha
BBP02663 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.98368  H Acceptors
H Donor LogD (pH = 5.5) 5.8203216 
LogD (pH = 7.4) 5.8092833  Log P 5.820463 
Molar Refractivity 117.0644 cm3 Polarizability 44.39384 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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