Molecule

ID:131339

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₈
Molecular Mass
496.63346
Exact Mass
496.30361837
Charge
0
InChI
InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChIKey
GMFLGNRCCFYOKL-ACCCYTKYSA-N
Canonic Smiles
O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Calculated Properties
JChem
Acid pKa
12.492165
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-0.21035697
LogD (pH = 7.4)
-0.21036044
Log P
-0.21035692
Molar Refractivity
130.2322
Polarizability
51.783863
Polar Surface Area
158.68
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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