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(2E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylhept-2-enoic acid
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ChemBase ID:
305820
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Molecular Formular:
C30H48O3
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Molecular Mass:
456.70032
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Monoisotopic Mass:
456.3603454
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SMILES and InChIs
SMILES:
C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC/C=C(/C(=O)O)\C)C)C)C3)(C)C)O
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C
InChI:
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
InChIKey:
CYHOTEDWAOHQLA-HCJSCJCOSA-N
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Cite this record
CBID:305820 http://www.chembase.cn/molecule-305820.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylhept-2-enoic acid
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IUPAC Traditional name
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(2E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-yl]-2-methylhept-2-enoic acid
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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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4.7723
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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5.937816
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LogD (pH = 7.4)
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4.1619315
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Log P
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6.739355
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Molar Refractivity
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133.7504 cm3
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Polarizability
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53.23124 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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98.0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent