Molecule
ID:119660
General Information
Molecular Formula
C₂₇H₄₂O₄
Molecular Mass
430.61998
Exact Mass
430.30830982
Charge
0
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18-,19+,20-,21+,22-,23+,24-,25-,26+,27+/m0/s1
InChIKey
XWCNCRAHMRTGCU-UEBGWYQXSA-N
Canonic Smiles
CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(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)C[C@H]2O)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
Calculated Properties
JChem
Acid pKa
14.678251
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6964943
LogD (pH = 7.4)
3.6964943
Log P
3.6964943
Molar Refractivity
121.7814
Polarizability
48.465572
Polar Surface Area
58.92
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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