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methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate
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ChemBase ID:
210225
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Molecular Formular:
C25H32O8
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Molecular Mass:
460.51678
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Monoisotopic Mass:
460.20971798
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SMILES and InChIs
SMILES:
[C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)C(=O)OC)O)(C(=O)COC(=O)C)O)C
Canonical SMILES:
COC(=O)C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)C=CC(=O)C=C1CC3)C[C@H]([C@]2(O)C(=O)COC(=O)C)O
InChI:
InChI=1S/C25H32O8/c1-13(26)33-12-20(29)25(31)19(28)10-18-16-6-5-14-9-15(27)7-8-23(14,2)21(16)17(22(30)32-4)11-24(18,25)3/h7-9,16-19,21,28,31H,5-6,10-12H2,1-4H3/t16-,17?,18-,19+,21+,23-,24-,25-/m0/s1
InChIKey:
FWGVCVCJDQRSGJ-XXYBPOTQSA-N
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Cite this record
CBID:210225 http://www.chembase.cn/molecule-210225.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate
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IUPAC Traditional name
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methyl (1R,2R,10S,11S,13R,14S,15S)-14-[2-(acetyloxy)acetyl]-13,14-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-17-carboxylate
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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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11.761328
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.3166149
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LogD (pH = 7.4)
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1.3165963
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Log P
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1.3166151
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Molar Refractivity
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118.4228 cm3
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Polarizability
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46.391144 Å3
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Polar Surface Area
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127.2 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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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent