Molecule

ID:1757

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₄S
Molecular Mass
466.71674
Exact Mass
466.31168095
Charge
0
InChI
InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
InChIKey
BHYOQNUELFTYRT-MFYRMPRMSA-N
Canonic Smiles
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)OS(=O)(=O)O)C)C
Isomeric Smiles
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@@H]3CC[C@]12C)OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.3632758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.79149
LogD (pH = 7.4)
4.7914762
Log P
7.167875
Molar Refractivity
130.6083
Polarizability
52.602383
Polar Surface Area
63.6
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.27
LOG S
-6.8
Solubility (Water)
7.48e-05 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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