Molecule

ID:72978

General Information
Structure
MolImage
Molecular Formula
C₄₂H₇₀O₁₁
Molecular Mass
750.9986
Exact Mass
750.49181306
Charge
0
InChI
InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
InChIKey
KQXDHUJYNAXLNZ-XQSDOZFQSA-N
Canonic Smiles
CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C
Isomeric Smiles
C1[C@H]([C@@]2(O[C@@H]([C@H]1C)[C@H](C(=O)[C@H]([C@@H](O)[C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)C)CC)O[C@]1([C@@H](C=C2)O)CC[C@](O1)([C@@H]1O[C@H]([C@](CC1)(CC)O)C)C)C
Calculated Properties
JChem
Acid pKa
4.4524813
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
6.428476
LogD (pH = 7.4)
4.664844
Log P
7.5118465
Molar Refractivity
200.0663
Polarizability
80.1629
Polar Surface Area
161.21
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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