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60976-49-0 molecular structure
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1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate

ChemBase ID: 306071
Molecular Formular: C41H28O27
Molecular Mass: 952.64482
Monoisotopic Mass: 952.08179564
SMILES and InChIs

SMILES:
C12C3C(OC(C1OC(=O)C1=CC(=O)C4(C(C1c1c(C(=O)O3)cc(c(c1O4)O)O)(O)O)O)COC(=O)c1c(c3c(cc(c(c3O)O)O)C(=O)O2)c(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES:
O=C(c1cc(O)c(c(c1)O)O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC4C1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(O5)(C1(O)O)O)C(=O)OC24)O)cc(O)c(c3O)O)O)O
InChI:
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2
InChIKey:
JQQBXPCJFAKSPG-UHFFFAOYSA-N

Cite this record

CBID:306071 http://www.chembase.cn/molecule-306071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
IUPAC Traditional name
1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11(16),12,14,17,19,21,32(37),33,35-decaen-28-yl 3,4,5-trihydroxybenzoate
Synonyms
Geraniin
CAS Number
60976-49-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02786
Data Source Data ID Price
BioBioPha
BBP02786 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.659563  H Acceptors 22 
H Donor 14  LogD (pH = 5.5) 1.9709347 
LogD (pH = 7.4) 0.14256321  Log P 2.2012348 
Molar Refractivity 210.5563 cm3 Polarizability 82.52107 Å3
Polar Surface Area 450.25 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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