Molecule

ID:104639

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₂O₆
Molecular Mass
404.49658
Exact Mass
404.21988874
Charge
0
InChI
InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1
InChIKey
ODJLBQGVINUMMR-VJHNTTCYSA-N
Canonic Smiles
O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CCC1C1=CC(=O)OC1)C)O
Isomeric Smiles
C[C@@]12CCC3C(CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CCC1C1=CC(=O)OC1)O
Calculated Properties
JChem
Acid pKa
7.1826363
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.859419
LogD (pH = 7.4)
0.44598752
Log P
0.86833715
Molar Refractivity
105.9169
Polarizability
41.95525
Polar Surface Area
104.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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