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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[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione

ChemBase ID: 4466
Molecular Formular: C20H24O11
Molecular Mass: 440.39796
Monoisotopic Mass: 440.13186159
SMILES and InChIs

SMILES:
C1(=O)O[C@@H]2[C@]([C@@H]1C)([C@@]13[C@]4([C@@]5([C@H](O1)OC(=O)[C@@H]5O)[C@@H]([C@H]([C@H]4OC3=O)O)C(C)(C)C)[C@H]2O)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:4466 http://www.chembase.cn/molecule-4466.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[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
IUPAC Traditional 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[8.7.2.0^{1,11}.0^{3,7}.0^{7,11}.0^{13,17}]nonadecane-5,15,18-trione
Synonyms
ginkgolide-C
CAS Number
15291-76-6
PubChem SID
99443281
160967898
PubChem CID
9867869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 
Log P 0.24  LOG S -1.69 
Solubility (Water) 8.99e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB06745 external link
Drug information: nutraceutical

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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