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164266243 molecular structure
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2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate

ChemBase ID: 210333
Molecular Formular: C28H30O6
Molecular Mass: 462.5342
Monoisotopic Mass: 462.20423868
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)C=C3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C28H30O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,10,12,14,20-21,24,33H,8-9,11,13,15-16H2,1-2H3/t20-,21-,24+,26-,27-,28-/m0/s1
InChIKey:
LKBOAVLENJUIHT-FEHSMJKKSA-N

Cite this record

CBID:210333 http://www.chembase.cn/molecule-210333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate
IUPAC Traditional name
2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl benzoate
PubChem SID
164266243
PubChem CID
16403240

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.601075  H Acceptors
H Donor LogD (pH = 5.5) 4.153804 
LogD (pH = 7.4) 4.1538014  Log P 4.153804 
Molar Refractivity 127.3901 cm3 Polarizability 49.0352 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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