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(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
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ChemBase ID:
305586
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Molecular Formular:
C28H38O5
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Molecular Mass:
454.59832
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Monoisotopic Mass:
454.27192432
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SMILES and InChIs
SMILES:
C1=CCC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1=O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H]([C@@H]1OC(=O)C(=C(C1)C)CO)C)C)O
Canonical SMILES:
OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)C(=O)C=CC2)C
InChI:
InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19+,20-,21-,22+,23+,25-,27+,28-/m0/s1
InChIKey:
UKCDPEQADUKCDH-NQNHUYFBSA-N
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Cite this record
CBID:305586 http://www.chembase.cn/molecule-305586.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
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IUPAC Traditional name
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(6R)-6-[(1S)-1-[(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
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Synonyms
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Desglucodaturataturin A
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7,27-Dihydroxy-1-oxowitha-2,5,24-trienolide
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Daturataturin A aglycone
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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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14.874075
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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4.0150332
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LogD (pH = 7.4)
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4.0150332
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Log P
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4.0150332
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Molar Refractivity
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128.8962 cm3
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Polarizability
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50.00959 Å3
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Polar Surface Area
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83.83 Å2
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Rotatable Bonds
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3
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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