Molecule

ID:72940

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₆
Molecular Mass
464.63466
Exact Mass
464.31378913
Charge
0
InChI
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
InChIKey
UPEZCKBFRMILAV-JMZLNJERSA-N
Canonic Smiles
O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C
Isomeric Smiles
[C@H]1([C@@H](C[C@@H]2[C@](C1)([C@@H]1C(=CC2=O)[C@]2([C@](CC1)([C@H](CC2)[C@@H]([C@@H](CCC(C)(C)O)O)C)C)O)C)O)O
Calculated Properties
JChem
Acid pKa
13.507042
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
1.6912082
LogD (pH = 7.4)
1.6912079
Log P
1.6912082
Molar Refractivity
127.4247
Polarizability
50.48899
Polar Surface Area
118.22
Rotatable Bonds
5
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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