Molecule

ID:130259

General Information
Structure
MolImage
Molecular Formula
C₅₁H₈₀O₁₈
Molecular Mass
981.1701
Exact Mass
980.53446572
Charge
0
InChI
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1
InChIKey
SPFBVQWRJFUDBB-FYBFSNJASA-N
Canonic Smiles
CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@](C[C@@H](O[C@]65C[C@]4([C@@]3(CC[C@H]2C1(C)C)C)CO6)C=C(C)C)(C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)OC(=O)C)OC(=O)C)C)O)O)O
Calculated Properties
JChem
Acid pKa
11.920534
H Acceptors
16
H Donor
6
LogD (pH = 5.5)
3.2152565
LogD (pH = 7.4)
3.2152436
Log P
3.2152567
Molar Refractivity
241.3044
Polarizability
98.91418
Polar Surface Area
247.82
Rotatable Bonds
11
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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