Molecule

ID:120106

General Information
Structure
MolImage
Molecular Formula
C₆₃H₉₈O₂₉
Molecular Mass
1319.43482
Exact Mass
1318.61937712
Charge
0
InChI
InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34?,35+,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1
InChIKey
MCPFEAJYKIXPQF-WOUIMHRJSA-N
Canonic Smiles
OC[C@H]1O[C@H]2O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H]([C@H](OC(=O)C[C@@](CC(=O)O[C@H]4CO[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)[C@H](O)[C@H]4O)(C)O)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[C@H]3O)C)O)O)C)C
Isomeric Smiles
[C@@]12([C@@H]3[C@@]([C@@H](O[C@H]4[C@H](O[C@H]5[C@@H]([C@H]([C@@H](OC(=O)C[C@@](CC(=O)O[C@@H]6[C@H]([C@H]([C@H](O[C@H]7[C@H](OC(=O)[C@]89[C@H](C%10=CC[C@H]1[C@]([C@@]%10(CC8)C)(CC3)C)CC(CC9)(C)C)OC[C@@H]([C@@H]7O)O)O[C@H]6C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)(O)C)CO5)O)O)[C@H]([C@@H]([C@H](O4)CO)O)O)[C@H](C2)O)(CO)C)C
Calculated Properties
JChem
Acid pKa
11.747
H Acceptors
26
H Donor
14
LogD (pH = 5.5)
-1.5936364
LogD (pH = 7.4)
-1.5936557
Log P
-1.5936362
Molar Refractivity
306.5672
Polarizability
126.42806
Polar Surface Area
445.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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