Molecule

ID:129740

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₉NO₅
Molecular Mass
505.64506
Exact Mass
505.28282335
Charge
0
InChI
InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
InChIKey
JVBGZFRPTRKSBB-MJBQOYBXSA-N
Canonic Smiles
COCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)OC(=O)C
Isomeric Smiles
O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@@]4([C@@](OC(=O)C)(C(=O)COC)CC[C@H]4[C@@H]3CC2)C)CC1
Calculated Properties
JChem
Acid pKa
18.898096
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.3525953
LogD (pH = 7.4)
4.446428
Log P
4.447766
Molar Refractivity
144.8907
Polarizability
55.710876
Polar Surface Area
72.91
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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