Cas no 1182718-89-3 ()
structure
Product Name:
CAS No:1182718-89-3
MF:C37H42O20
MW:806.717393398285
CID:6646369
PubChem ID:71587941
Update Time:2024-03-02
Chemical and Physical Properties
Names and Identifiers
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- Inchi： 1S/C37H42O20/c1-50-19-6-13(2-4-16(19)41)33-24(12-51-36-32(49)30(47)35(23(11-39)56-36)57-37-31(48)28(45)26(43)22(10-38)55-37)52-18-5-3-14(7-20(18)53-33)34-29(46)27(44)25-17(42)8-15(40)9-21(25)54-34/h2-9,22-24,26,28-43,45-49H,10-12H2,1H3/t22-,23-,24-,26-,28+,29+,30-,31-,32-,33-,34-,35-,36-,37-/m1/s1
- InChI Key： KRUWIRPGVLMSMV-ULLXSVMMSA-N
- SMILES： O([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@@H](C2C=CC(=C(C=2)OC)O)OC2C=C(C=CC=2O1)[C@@H]1[C@H](C(C2C(=CC(=CC=2O1)O)O)=O)O
Computed Properties
- Exact Mass: 806.22694372g/mol
- Monoisotopic Mass: 806.22694372g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 11
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 57
- Rotatable Bond Count: 10
- Complexity: 1330
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 14
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1.3
- Topological Polar Surface Area: 313?2
Related Literature
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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