Molecule

ID:136552

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₂
Molecular Mass
407.61621419
Exact Mass
407.3665549
Charge
0
InChI
InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1/i1+1,2+1,11+1,17+1,25+1
InChIKey
IOWMKBFJCNLRTC-LXSOUMLFSA-N
Canonic Smiles
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)C)C)C1)C
Isomeric Smiles
C[C@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C
Calculated Properties
JChem
Acid pKa
18.20429
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.8041244
LogD (pH = 7.4)
5.8041244
Log P
5.8041244
Molar Refractivity
122.209
Polarizability
48.564686
Polar Surface Area
40.46
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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