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164256684 molecular structure
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate

ChemBase ID: 200774
Molecular Formular: C28H32O12
Molecular Mass: 560.54648
Monoisotopic Mass: 560.18937646
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c2CCCCc2c(=O)o3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C28H32O12/c1-13-10-20-23(18-8-6-7-9-19(18)27(33)38-20)21(11-13)39-28-26(37-17(5)32)25(36-16(4)31)24(35-15(3)30)22(40-28)12-34-14(2)29/h10-11,22,24-26,28H,6-9,12H2,1-5H3/t22-,24-,25+,26-,28-/m1/s1
InChIKey:
SMLDASGOAYDLQO-HOZVGSINSA-N

Cite this record

CBID:200774 http://www.chembase.cn/molecule-200774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate
PubChem SID
164256684
PubChem CID
16399708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6100059  LogD (pH = 7.4) 2.6100059 
Log P 2.6100059  Molar Refractivity 133.36 cm3
Polarizability 53.81633 Å3 Polar Surface Area 149.96 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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