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164266040 molecular structure
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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

ChemBase ID: 210130
Molecular Formular: C22H32O6S
Molecular Mass: 424.55088
Monoisotopic Mass: 424.19195974
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

Cite this record

CBID:210130 http://www.chembase.cn/molecule-210130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
PubChem SID
164266040
PubChem CID
11876434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11876434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.608899  H Acceptors
H Donor LogD (pH = 5.5) 2.5200953 
LogD (pH = 7.4) 2.5200927  Log P 2.5200953 
Molar Refractivity 108.56 cm3 Polarizability 43.78249 Å3
Polar Surface Area 97.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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