Molecule

ID:130570

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₈O₁₁
Molecular Mass
586.62682
Exact Mass
586.24141204
Charge
0
InChI
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Canonic Smiles
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)c1ccccc1)(CO4)OC(=O)C)O)C)OC(=O)C
Calculated Properties
JChem
Acid pKa
9.661471
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
1.042699
LogD (pH = 7.4)
1.0403587
Log P
1.0427289
Molar Refractivity
145.3486
Polarizability
58.259655
Polar Surface Area
165.89
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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