Molecule

ID:105187

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₁NO₁₁
Molecular Mass
673.79024
Exact Mass
673.34621146
Charge
0
InChI
InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34-,35-,36-/m0/s1
InChIKey
FVECELJHCSPHKY-JLSHOZRYSA-N
Canonic Smiles
COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C
Isomeric Smiles
O=C(O[C@H]1CC[C@@]2([C@@]34O[C@@]1(O)[C@H]2CC[C@H]3[C@@]1(O)[C@](O)([C@H]2[C@](O)([C@@H](O)C1)[C@@](O)(C)[C@H]1N(C[C@@H](C)CC1)C2)C4)C)c1ccc(OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
10.876727
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-2.2446074
LogD (pH = 7.4)
-0.5609655
Log P
0.82686615
Molar Refractivity
170.5108
Polarizability
68.63466
Polar Surface Area
178.61
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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