Cas no 110996-52-6 (b-D-Glucopyranoside, (3b,25S)-spirost-5-en-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-)
110996-52-6 structure
Product Name:b-D-Glucopyranoside, (3b,25S)-spirost-5-en-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-
CAS No:110996-52-6
MF:C39H62O12
MW:722.902393817902
CID:217326
PubChem ID:441901
Update Time:2025-04-19
b-D-Glucopyranoside, (3b,25S)-spirost-5-en-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)- Chemical and Physical Properties
Names and Identifiers
-
- b-D-Glucopyranoside, (3b,25S)-spirost-5-en-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)-
- AC1L9BVZ
- Zingiberoside A1
- Q27108575
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- DTXSID60331660
- 110996-52-6
- C08919
- CHEBI:10087
- Yamogenin 3-O-neohesperidoside
- CHEMBL2036080
-
- Inchi： 1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
- InChI Key： HDXIQHTUNGFJIC-SFYWSABLSA-N
- SMILES： O1[C@]2(CC[C@H](C)CO2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O
Computed Properties
- Exact Mass: 722.42412741g/mol
- Monoisotopic Mass: 722.42412741g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 51
- Rotatable Bond Count: 5
- Complexity: 1310
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 21
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 177?2
b-D-Glucopyranoside, (3b,25S)-spirost-5-en-3-yl2-O-(6-deoxy-a-L-mannopyranosyl)- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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