Molecule

ID:4471

General Information
Structure
MolImage
Molecular Formula
C₄₂H₇₂O₁₄
Molecular Mass
801.01268
Exact Mass
800.49220698
Charge
0
InChI
InChI=1S/C42H72O14/c1-19(2)10-9-12-42(8,56-38-36(52)34(50)32(48)26(18-44)55-38)21-11-13-40(6)29(21)23(45)15-22-28-20(3)14-27(46)39(4,5)30(28)24(16-41(22,40)7)53-37-35(51)33(49)31(47)25(17-43)54-37/h10,20-38,43-52H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24+,25-,26-,27+,28?,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+/m1/s1
InChIKey
BPULMONLIRTBIG-SIWKGUCZSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H](C4[C@@H]2C(C)(C)[C@H](C[C@H]4C)O)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
C(=CCC[C@@](O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)[C@@H]1[C@H]2[C@@H](C[C@@H]3C4[C@@H](C[C@@H](C([C@@H]4[C@H](C[C@]3([C@@]2(CC1)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(C)C)O)C)O)(C)C
Calculated Properties
JChem
Acid pKa
11.909332
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
0.66847354
LogD (pH = 7.4)
0.66846025
Log P
0.6684737
Molar Refractivity
203.7285
Polarizability
82.596085
Polar Surface Area
239.22
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.59
LOG S
-3.38
Solubility (Water)
3.31e-01 g/l
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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