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81263-98-1 molecular structure
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(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

ChemBase ID: 305083
Molecular Formular: C26H38O10
Molecular Mass: 510.57392
Monoisotopic Mass: 510.24649742
SMILES and InChIs

SMILES:
C1C[C@]([C@@H]2[C@@](C1)([C@]1([C@]3(C[C@H]2O)C(=O)C(=C)[C@@H](CC1)C3)O)C)(C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Canonical SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2[C@H](O)C[C@]24[C@@]3(O)CC[C@@H](C2)C(=C)C4=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H38O10/c1-12-13-5-8-26(34)24(3)7-4-6-23(2,19(24)14(28)10-25(26,9-13)20(12)32)22(33)36-21-18(31)17(30)16(29)15(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13?,14-,15-,16-,17+,18-,19-,21+,23-,24-,25-,26-/m1/s1
InChIKey:
NRUSGLWZCNYPPQ-RCNVYNDLSA-N

Cite this record

CBID:305083 http://www.chembase.cn/molecule-305083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
IUPAC Traditional name
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,3R,4S,5R,9R,10R)-3,10-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Synonyms
ent-6,9-Dihydroxy-15-oxokaur-16-en -19-oic acid β-D-glucopyranosyl ester
CAS Number
81263-98-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01475
Data Source Data ID Price
BioBioPha
BBP01475 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.185233  H Acceptors
H Donor LogD (pH = 5.5) 0.07225648 
LogD (pH = 7.4) 0.07224946  Log P 0.07225657 
Molar Refractivity 123.5064 cm3 Polarizability 50.171875 Å3
Polar Surface Area 173.98 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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