Molecule

ID:133205

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₂O₅
Molecular Mass
446.61938
Exact Mass
446.30322444
Charge
0
InChI
InChI=1S/C27H42O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(29)23-14-18(32-17(2)28)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-23H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
InChIKey
KCGQCQPWFSUPDS-SFESAZTESA-N
Canonic Smiles
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C
Isomeric Smiles
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@@]1(CC[C@H](C2)OC(=O)C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.685839
LogD (pH = 7.4)
4.685839
Log P
4.685839
Molar Refractivity
122.2692
Polarizability
49.15114
Polar Surface Area
69.67
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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