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methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
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ChemBase ID:
305245
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Molecular Formular:
C29H34O9
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Molecular Mass:
526.57486
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Monoisotopic Mass:
526.22028267
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SMILES and InChIs
SMILES:
[C@@H]1(C(C(=O)[C@H]2C=C3[C@@H]([C@]1(C2=O)C)CC[C@@]1([C@H]3CC(=O)O[C@H]1c1cocc1)C)(C)C)[C@@H](C(=O)OC)OC(=O)C
Canonical SMILES:
COC(=O)[C@H]([C@H]1C(C)(C)C(=O)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C
InChI:
InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17?,18-,19-,21-,22-,25-,28+,29+/m0/s1
InChIKey:
YEAXMHFWUBJUEN-IDTLSFHXSA-N
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Cite this record
CBID:305245 http://www.chembase.cn/molecule-305245.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
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IUPAC Traditional name
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methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
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Synonyms
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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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11.031007
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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3.648461
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LogD (pH = 7.4)
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3.6483617
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Log P
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3.6484623
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Molar Refractivity
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132.8801 cm3
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Polarizability
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52.63376 Å3
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Polar Surface Area
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126.18 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent