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15291-76-6 molecular structure
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(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione

ChemBase ID: 303999
Molecular Formular: C20H24O11
Molecular Mass: 440.39796
Monoisotopic Mass: 440.13186159
SMILES and InChIs

SMILES:
C1(=O)O[C@H]2[C@@H]([C@]34[C@]5([C@]2([C@@H]1C)O)O[C@@H]1OC(=O)[C@@H]([C@]31[C@@H]([C@H]([C@@H]4OC5=O)O)C(C)(C)C)O)O
Canonical SMILES:
O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O
InChI:
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1
InChIKey:
AMOGMTLMADGEOQ-DTDWCABLSA-N

Cite this record

CBID:303999 http://www.chembase.cn/molecule-303999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione
IUPAC Traditional name
ginkgolide-C
Synonyms
Ginkgolide C
CAS Number
15291-76-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60005
Data Source Data ID Price
BioBioPha
BBP60005 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 169.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 11.704632 
H Acceptors H Donor
LogD (pH = 5.5) -1.5791627  LogD (pH = 7.4) -1.5791839 
Log P -1.5791625  Molar Refractivity 92.6665 cm3
Polarizability 39.107513 Å3

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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