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(1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
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ChemBase ID:
304052
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Molecular Formular:
C20H24O7
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Molecular Mass:
376.40036
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Monoisotopic Mass:
376.15220311
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SMILES and InChIs
SMILES:
C1(=O)C=C([C@H]2[C@]([C@@H]1O)([C@@H]1[C@@]34[C@@H](C2)OC(=O)C[C@H]3C(=C)[C@H]([C@]1(OC4)O)O)C)C
Canonical SMILES:
O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@]3(OC4)O)O)C)O)C
InChI:
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20+/m0/s1
InChIKey:
WBBVXGHSWZIJST-LVDWTMBPSA-N
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Cite this record
CBID:304052 http://www.chembase.cn/molecule-304052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
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IUPAC Traditional name
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(1S,4S,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
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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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10.820432
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.253272
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LogD (pH = 7.4)
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-0.25343466
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Log P
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-0.2532699
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Molar Refractivity
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92.6566 cm3
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Polarizability
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36.949047 Å3
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Polar Surface Area
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113.29 Å2
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Rotatable Bonds
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0
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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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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent