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(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
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ChemBase ID:
210106
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Molecular Formular:
C28H37FO6
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Molecular Mass:
488.5881832
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Monoisotopic Mass:
488.25741712
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SMILES and InChIs
SMILES:
[C@]12([C@@](C(=O)CC(=O)CC)(C(C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)F)C)OC(=O)CC)C
Canonical SMILES:
CCC(=O)O[C@@]1(C(C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CC(=O)CC
InChI:
InChI=1S/C28H37FO6/c1-6-18(30)14-22(32)28(35-24(34)7-2)16(3)12-21-20-9-8-17-13-19(31)10-11-25(17,4)27(20,29)23(33)15-26(21,28)5/h10-11,13,16,20-21,23,33H,6-9,12,14-15H2,1-5H3/t16?,20-,21-,23-,25-,26-,27-,28-/m0/s1
InChIKey:
OZDRZGPTHDUNEK-HAHXXIIBSA-N
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Cite this record
CBID:210106 http://www.chembase.cn/molecule-210106.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
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IUPAC Traditional name
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(1R,2S,10S,11S,14R,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.701217
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.560147
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LogD (pH = 7.4)
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4.386982
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Log P
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4.5628686
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Molar Refractivity
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129.0912 cm3
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Polarizability
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50.254017 Å3
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Polar Surface Area
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97.74 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent