Molecule

ID:128719

General Information
Structure
MolImage
Molecular Formula
C₄₆H₇₆O₁₁
Molecular Mass
805.08904
Exact Mass
804.53876325
Charge
0
InChI
InChI=1S/C46H76O11/c1-13-34-18-16-14-15-17-28(4)42(51)45(12,54)43(52)32(8)40(50)31(7)39(49)30(6)38(48)27(3)19-22-37(47)55-41-29(5)35(21-20-34)56-46(33(41)9)24-23-26(2)36(57-46)25-44(10,11)53/h14-16,18-19,22,26-36,38,40-42,48,50-51,53-54H,13,17,20-21,23-25H2,1-12H3/t26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36-,38-,40+,41+,42+,45+,46-/m1/s1
InChIKey
QBAMBSAJEFIQBK-ZEGDJVLESA-N
Canonic Smiles
CC[C@H]1/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H]([C@@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)CC(O)(C)C)C)[C@@H]2C)C)C)O)C
Isomeric Smiles
CC(C)(O)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@H]1CC[C@@H](CC)/C=C\C=C\C[C@H](C)[C@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@H](C)/C=C/C(=O)O[C@H]([C@H]2C)[C@H]1C
Calculated Properties
JChem
Acid pKa
12.264351
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
7.7282033
LogD (pH = 7.4)
7.7281976
Log P
7.7282033
Molar Refractivity
223.866
Polarizability
87.9553
Polar Surface Area
180.05
Rotatable Bonds
3
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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