Molecule
ID:119008
General Information
Molecular Formula
C₂₇H₄₂O₃
Molecular Mass
414.62058
Exact Mass
414.3133952
Charge
0
InChI
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey
WQLVFSAGQJTQCK-RFKRAQKKSA-N
Canonic Smiles
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](CC4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
Calculated Properties
JChem
Acid pKa
18.20429
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.927305
LogD (pH = 7.4)
4.927305
Log P
4.927305
Molar Refractivity
120.2659
Polarizability
47.84818
Polar Surface Area
38.69
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
No Data Available
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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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