Molecule

ID:129179

General Information
Structure
MolImage
Molecular Formula
C₄₈H₂₈O₃₀
Molecular Mass
1084.71792
Exact Mass
1084.0665395
Charge
0
InChI
InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2/t11-,34-,38-,41-,42-/m1/s1
InChIKey
FESAEKUFXJFTFG-SMFQJOPGSA-N
Canonic Smiles
O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O
Isomeric Smiles
c1c2c(c(c(c1O)O)O)c1c3c4c5c(c(c(c(c5oc3=O)O)O)c3c(cc(c(c3O)O)O)C(=O)O[C@H]([C@@H](COC2=O)O)[C@@H]2[C@H]3[C@@H](c5c(c(c(c(c5O)O)O)c5c(cc(c(c5O)O)O)C(=O)O2)C(=O)O3)O)c(=O)oc4c(c1O)O
Calculated Properties
JChem
Acid pKa
5.1174765
H Acceptors
24
H Donor
18
LogD (pH = 5.5)
2.2983925
LogD (pH = 7.4)
-0.8241293
Log P
2.957252
Molar Refractivity
247.5294
Polarizability
98.17339
Polar Surface Area
521.94
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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