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164266135 molecular structure
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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

ChemBase ID: 210225
Molecular Formular: C25H32O8
Molecular Mass: 460.51678
Monoisotopic Mass: 460.20971798
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

Cite this record

CBID:210225 http://www.chembase.cn/molecule-210225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
PubChem SID
164266135
PubChem CID
16403191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.761328  H Acceptors
H Donor LogD (pH = 5.5) 1.3166149 
LogD (pH = 7.4) 1.3165963  Log P 1.3166151 
Molar Refractivity 118.4228 cm3 Polarizability 46.391144 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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

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