Molecule

ID:3906

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇NO₄S
Molecular Mass
495.67338
Exact Mass
495.24432967
Charge
0
InChI
InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKey
ZEBFKFGJWHOOST-LJAQVGFWSA-N
Canonic Smiles
Oc1ccc(cc1)CC[C@]1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)N)O)C1CCCC1
Isomeric Smiles
Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C2CCCC2)c(cc1N)C(C)(C)C
Calculated Properties
JChem
Acid pKa
7.1511126
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
6.7029457
LogD (pH = 7.4)
6.2769856
Log P
6.7224174
Molar Refractivity
145.7365
Polarizability
55.55903
Polar Surface Area
92.78
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.4
LOG S
-6.08
Solubility (Water)
4.14e-04 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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