Molecule
ID:119394
General Information
Molecular Formula
C₃₀H₅₀O₂
Molecular Mass
442.7168
Exact Mass
442.38108084
Charge
0
InChI
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22?,23?,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
FVWJYYTZTCVBKE-FHDAMDMHSA-N
Canonic Smiles
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C
Isomeric Smiles
[C@@]12([C@]3(C([C@@]4(C(C([C@H](CC4)O)(C)C)CC3)C)CC[C@@H]1[C@H]1[C@H](C(=C)C)CC[C@@]1(CC2)CO)C)C
Calculated Properties
JChem
Acid pKa
18.849607
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.1672754
LogD (pH = 7.4)
6.1672754
Log P
6.1672754
Molar Refractivity
132.683
Polarizability
53.36447
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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