Molecule

ID:2916

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₁NO₁₄
Molecular Mass
769.83124
Exact Mass
769.33095532
Charge
0
InChI
InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18+,19+,23+,26+,27-,28-,29-,30-,37+,38-,39-,40+/m0/s1
InChIKey
OQDCVONZQOVIMP-LFGWXRNCSA-N
Canonic Smiles
CC[C@@]1(O)C[C@H](O[C@@H]2O[C@H](C)[C@H]([C@@H](C2)N(C)C)O[C@H]2C[C@@H](O)[C@H]([C@H](O2)C)O[C@H]2CCC(=O)[C@@H](O2)C)c2c([C@@H]1O)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
Isomeric Smiles
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c2c(O)c3c(cc2[C@@H]1O)C(=O)c1cccc(O)c1C3=O
Calculated Properties
JChem
Acid pKa
8.818158
H Acceptors
15
H Donor
5
LogD (pH = 5.5)
1.8758451
LogD (pH = 7.4)
3.625453
Log P
4.045728
Molar Refractivity
194.2183
Polarizability
77.25312
Polar Surface Area
210.98
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.74
LOG S
-3.42
Solubility (Water)
2.92e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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