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164265999 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 benzoate

ChemBase ID: 210089
Molecular Formular: C28H34O5
Molecular Mass: 450.56656
Monoisotopic Mass: 450.24062419
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)COC(=O)c3ccccc3)(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)COC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C28H34O5/c1-26-13-10-20(29)16-19(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24(30)17-33-25(31)18-6-4-3-5-7-18/h3-7,16,21-23,32H,8-15,17H2,1-2H3/t21-,22+,23+,26+,27+,28+/m1/s1
InChIKey:
NGKJHXYXCSJQPB-FPDMQFDYSA-N

Cite this record

CBID:210089 http://www.chembase.cn/molecule-210089.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 benzoate
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 benzoate
PubChem SID
164265999
PubChem CID
16403114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6168585  H Acceptors
H Donor LogD (pH = 5.5) 5.0792313 
LogD (pH = 7.4) 5.0792284  Log P 5.0792313 
Molar Refractivity 125.6295 cm3 Polarizability 49.1907 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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