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2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl methanesulfonate
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ChemBase ID:
210130
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Molecular Formular:
C22H32O6S
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Molecular Mass:
424.55088
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Monoisotopic Mass:
424.19195974
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)COS(=O)(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)C)C)C
InChI:
InChI=1S/C22H32O6S/c1-20-9-6-15(23)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,25)19(24)13-28-29(3,26)27/h12,16-18,25H,4-11,13H2,1-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey:
QZVWLKDDMXSPIK-LHZXLZLDSA-N
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Cite this record
CBID:210130 http://www.chembase.cn/molecule-210130.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl methanesulfonate
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IUPAC Traditional name
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2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl methanesulfonate
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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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12.608899
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.5200953
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LogD (pH = 7.4)
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2.5200927
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Log P
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2.5200953
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Molar Refractivity
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108.56 cm3
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Polarizability
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43.78249 Å3
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Polar Surface Area
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97.74 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
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent