Molecule
ID:119350
General Information
Molecular Formula
C₂₇H₄₅NO₃
Molecular Mass
431.6511
Exact Mass
431.33994431
Charge
0
InChI
InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-/m0/s1
InChIKey
NQGYOUYEGZOZBN-PMVNFQONSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@@]1(O)CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C
Isomeric Smiles
[C@]12([C@H]([C@H]3[C@@H]([C@H]([C@H]4N(C3)C[C@H](CC4)C)C)CC2)C[C@@H]2[C@@]3([C@@H]([C@H](C[C@@H]12)O)C[C@@H](CC3)O)C)O
Calculated Properties
JChem
Acid pKa
14.187565
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.73205715
LogD (pH = 7.4)
-0.22907107
Log P
2.757062
Molar Refractivity
123.4607
Polarizability
49.468704
Polar Surface Area
63.93
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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