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(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one
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ChemBase ID:
306012
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Molecular Formular:
C23H22O8
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Molecular Mass:
426.41598
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Monoisotopic Mass:
426.13146766
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SMILES and InChIs
SMILES:
c12cc(c3c(c1C=CC(O2)(C)C)O[C@H]1[C@@](C3=O)(c2cc(c(cc2OC1)OC)OC)O)O
Canonical SMILES:
COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C
InChI:
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
InChIKey:
OFLCPNIRDVOOEZ-WZONZLPQSA-N
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Cite this record
CBID:306012 http://www.chembase.cn/molecule-306012.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one
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IUPAC Traditional name
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(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.744726
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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3.0588777
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LogD (pH = 7.4)
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3.040069
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Log P
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3.0591228
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Molar Refractivity
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110.4449 cm3
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Polarizability
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42.553497 Å3
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Polar Surface Area
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103.68 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Yellow powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent