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15291-76-6 molecular structure
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(1R,6R,8S,9S,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: 156867
Molecular Formular: C20H24O11
Molecular Mass: 440.39796
Monoisotopic Mass: 440.13186159
SMILES and InChIs

SMILES:
C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]13C(=O)O[C@H]4[C@]1([C@H]2O)C1([C@@H]([C@@H]4O)C(C)(C)C)[C@H](C(=O)OC1O3)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](C24C(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-CFTQXCTRSA-N

Cite this record

CBID:156867 http://www.chembase.cn/molecule-156867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6R,8S,9S,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
(1R,6R,8S,9S,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
Synonyms
1,7-Dihydroxy-ginkgolide A
Ginkgolide C
白果苦内酯 C
银杏内酯 C
CAS Number
15291-76-6
MDL Number
MFCD02094178
PubChem SID
162251004
24851032
PubChem CID
16211418

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
18309 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211418 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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
Polar Surface Area 169.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C20H24O11 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 18309 external link
Protocols & Applications
Ginkgo (Ginkgo biloba) Plant Profile: bioactives, mechanism of action, references

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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