Molecule
ID:304686
General Information
Molecular Formula
C₄₉H₅₆O₂₆
Molecular Mass
1060.95334
Exact Mass
1060.30598191
Charge
0
InChI
InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1
InChIKey
LDRYJMGKCCNYBN-NBSQHELQSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC(=O)C)COC(=O)C
Calculated Properties
JChem
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
2.062573
LogD (pH = 7.4)
2.062573
Log P
2.062573
Molar Refractivity
241.4618
Polarizability
98.14926
Polar Surface Area
326.22
Rotatable Bonds
32
Lipinski's Rule of Five
false
Names and Identifiers
Synonyms
NPD
IUPAC Traditional name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
IUPAC name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
Registration numbers
CAS Number
Properties
Physical Property
Apperance
Powder
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
No Data Available
Click here to submit data
Bioactivity