Cas no 335299-49-5 ()
structure
Product Name:
CAS No:335299-49-5
MF:C37H42O20
MW:806.717393398285
CID:6648593
PubChem ID:10843070
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-VXNFNUGCSA-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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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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