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(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
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ChemBase ID:
305067
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Molecular Formular:
C30H46O3
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Molecular Mass:
454.68444
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Monoisotopic Mass:
454.34469533
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SMILES and InChIs
SMILES:
C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)[C@@H]2C[C@@](C1)(C)C(=O)O2)C)C)C)(C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C
InChI:
InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23?,26-,27+,28-,29+,30+/m0/s1
InChIKey:
HHQJBWYXBWOFJY-LLNKZDBGSA-N
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Cite this record
CBID:305067 http://www.chembase.cn/molecule-305067.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
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IUPAC Traditional name
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(1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
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Synonyms
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Abruslactone A
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Regelide
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Wilforlide A
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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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19.489433
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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6.0284934
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LogD (pH = 7.4)
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6.0284934
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Log P
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6.0284934
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Molar Refractivity
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131.6478 cm3
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Polarizability
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52.756577 Å3
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Polar Surface Area
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46.53 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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false
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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