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164266026 molecular structure
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2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate

ChemBase ID: 210116
Molecular Formular: C34H47FO8
Molecular Mass: 602.7305832
Monoisotopic Mass: 602.32549668
SMILES and InChIs

SMILES:
[C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)CCC)F)C)(C(=O)COC(=O)CCC)OC(=O)CCC)C
Canonical SMILES:
CCCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CCC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CCC
InChI:
InChI=1S/C34H47FO8/c1-7-10-28(38)41-20-26(37)34(43-30(40)12-9-3)21(4)17-25-24-14-13-22-18-23(36)15-16-31(22,5)33(24,35)27(19-32(25,34)6)42-29(39)11-8-2/h15-16,18,21,24-25,27H,7-14,17,19-20H2,1-6H3/t21-,24+,25+,27+,31+,32+,33+,34+/m1/s1
InChIKey:
QKTADHMUJJPNMQ-RHAPJLOSSA-N

Cite this record

CBID:210116 http://www.chembase.cn/molecule-210116.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)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate
IUPAC Traditional name
2-[(1R,2S,10S,11S,13R,14R,15S,17S)-14,17-bis(butanoyloxy)-1-fluoro-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl butanoate
PubChem SID
164266026
PubChem CID
16403129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.566261  H Acceptors
H Donor LogD (pH = 5.5) 6.4402595 
LogD (pH = 7.4) 6.4402595  Log P 6.4402595 
Molar Refractivity 157.6311 cm3 Polarizability 62.15886 Å3
Polar Surface Area 113.04 Å2 Rotatable Bonds 14 
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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