Molecule

ID:126279

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁NO₄
Molecular Mass
467.64014
Exact Mass
467.3035588
Charge
0
InChI
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
InChIKey
RMRJXGBAOAMLHD-IHFGGWKQSA-N
Canonic Smiles
CO[C@]12CC[C@]3(C[C@@H]1C(C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
Isomeric Smiles
Oc1ccc2c3c1O[C@H]1[C@]4(OC)[C@H](C[C@@]5([C@H](N(CC[C@]315)CC1CC1)C2)CC4)C(O)(C)C(C)(C)C
Calculated Properties
JChem
Acid pKa
7.503442
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9028575
LogD (pH = 7.4)
2.321925
Log P
2.6713505
Molar Refractivity
131.7623
Polarizability
52.271748
Polar Surface Area
62.16
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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