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(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-5,7,8-triol
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ChemBase ID:
304639
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Molecular Formular:
C28H46O3
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Molecular Mass:
430.66304
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Monoisotopic Mass:
430.34469533
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SMILES and InChIs
SMILES:
C1[C@@H](C[C@]2([C@](C1)([C@@H]1C(=C[C@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)O)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI:
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
InChIKey:
ARXHRTZAVQOQEU-BRVLHLJYSA-N
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Cite this record
CBID:304639 http://www.chembase.cn/molecule-304639.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-5,7,8-triol
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IUPAC Traditional name
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(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-5,7,8-triol
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Synonyms
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Ergosta-7,22-diene-3,5,6-triol
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Cerevisterol
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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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13.1266
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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4.8868966
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LogD (pH = 7.4)
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4.8868957
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Log P
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4.8868966
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Molar Refractivity
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128.9737 cm3
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Polarizability
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50.770107 Å3
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Polar Surface Area
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60.69 Å2
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Rotatable Bonds
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4
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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