Molecule

ID:4320

General Information
Structure
MolImage
Molecular Formula
C₅₄H₈₇NO₁₃
Molecular Mass
958.26748
Exact Mass
957.61774185
Charge
0
InChI
InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1
InChIKey
LOYDTENNTZZQJM-DIUYYEMASA-N
Canonic Smiles
CO[C@@H]1C/C(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@H](OC)C[C@H]([C@H](/C=C/[C@@H](C[C@H]([C@H]([C@H]2CC(=CC(=O)O2)C1)C)OC)OC)C)OC)[C@H]([C@H]([C@H](CCC(=O)[C@@H]([C@@H](C/C=C/N(C=O)C)OC)C)C)OC)C)/C
Isomeric Smiles
CO[C@@H]1C/C(=C/C=C/C(=O)O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@@H](OC)[C@@H](C)/C=C/[C@@H](C[C@@H](OC)[C@@H](C)[C@H]2CC(=CC(=O)O2)C1)OC)OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC)/C
Calculated Properties
JChem
Acid pKa
16.568375
H Acceptors
11
H Donor
0
LogD (pH = 5.5)
7.5420384
LogD (pH = 7.4)
7.5420384
Log P
7.5420384
Molar Refractivity
271.1263
Polarizability
104.95394
Polar Surface Area
154.59
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.18
LOG S
-6.34
Solubility (Water)
4.36e-04 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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