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16830-15-2 molecular structure
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(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

ChemBase ID: 305895
Molecular Formular: C48H78O19
Molecular Mass: 959.12152
Monoisotopic Mass: 958.51373028
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H]([C@@H]([C@H]([C@H]2O)O)O)C)CO)CC[C@H]([C@@H]1C)C)C)C)C)(C)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI:
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
InChIKey:
WYQVAPGDARQUBT-FGWHUCSPSA-N

Cite this record

CBID:305895 http://www.chembase.cn/molecule-305895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
IUPAC Traditional name
asiaticoside
Synonyms
Asiaticoside
CAS Number
16830-15-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02536
Data Source Data ID Price
BioBioPha
BBP02536 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.75433  H Acceptors 18 
H Donor 12  LogD (pH = 5.5) -0.536699 
LogD (pH = 7.4) -0.53671795  Log P -0.53669876 
Molar Refractivity 232.5483 cm3 Polarizability 95.07773 Å3
Polar Surface Area 315.21 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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