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26055-63-0 molecular structure
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(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

ChemBase ID: 125913
Molecular Formular: C25H26O10
Molecular Mass: 486.46794
Monoisotopic Mass: 486.15259703
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c1c(c2c(cc1)C(=O)C1=C(C2=O)C=C[C@]2([C@@]1(C(=O)C[C@](C2)(C)O)O)O)O)O)O
Canonical SMILES:
O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O
InChI:
InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1
InChIKey:
KCOULPRVOZDQEL-IFNZWHIZSA-N

Cite this record

CBID:125913 http://www.chembase.cn/molecule-125913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
IUPAC Traditional name
aquayamycin
Synonyms
Aquayamycin
CAS Number
26055-63-0
PubChem SID
162220257
PubChem CID
73441
Chemspider ID
66147
MeSH Name
aquayamycin
Wikipedia Title
Aquayamycin

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.986974  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.8666525 
LogD (pH = 7.4) -0.87751824  Log P -0.8665122 
Molar Refractivity 121.7667 cm3 Polarizability 46.680595 Å3
Polar Surface Area 181.82 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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