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164266081 molecular structure
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2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-(hexanoyloxy)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate

ChemBase ID: 210171
Molecular Formular: C34H49FO7
Molecular Mass: 588.7470632
Monoisotopic Mass: 588.34623213
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)([C@H](C2)OC(=O)CCCCC)F)C[C@H]([C@@]1(C(=O)COC(=O)CCCCC)O)C)C
Canonical SMILES:
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CCCCC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI:
InChI=1S/C34H49FO7/c1-6-8-10-12-29(38)41-21-27(37)34(40)22(3)18-26-25-15-14-23-19-24(36)16-17-31(23,4)33(25,35)28(20-32(26,34)5)42-30(39)13-11-9-7-2/h16-17,19,22,25-26,28,40H,6-15,18,20-21H2,1-5H3/t22-,25+,26+,28+,31+,32+,33+,34+/m1/s1
InChIKey:
ZSKDUHROILWCQC-DFLVRUFGSA-N

Cite this record

CBID:210171 http://www.chembase.cn/molecule-210171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-(hexanoyloxy)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate
IUPAC Traditional name
2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-(hexanoyloxy)-14-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate
PubChem SID
164266081
PubChem CID
16403162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.469063  H Acceptors
H Donor LogD (pH = 5.5) 6.632304 
LogD (pH = 7.4) 6.6323004  Log P 6.632304 
Molar Refractivity 157.6557 cm3 Polarizability 61.978745 Å3
Polar Surface Area 106.97 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

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

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