Molecule

ID:245

General Information
Structure
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Molecular Formula
C₄₅H₅₄N₄O₈
Molecular Mass
778.93226
Exact Mass
778.39416471
Charge
0
InChI
InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37-,38+,39+,42+,43+,44-,45-/m0/s1
InChIKey
GBABOYUKABKIAF-BXZSYHTRSA-N
Canonic Smiles
CCC1=CC2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C
Isomeric Smiles
O([C@@H]1[C@]2([C@@H]3N(CC[C@@]43[C@@H](N(c3c4cc(c(OC)c3)[C@]3(CC4CN(Cc5c3[nH]c3c5cccc3)CC(=C4)CC)C(=O)OC)C)[C@@]1(O)C(=O)OC)CC=C2)CC)C(=O)C
Calculated Properties
JChem
Acid pKa
10.868411
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-0.86895776
LogD (pH = 7.4)
2.6344895
Log P
4.6482043
Molar Refractivity
216.9875
Polarizability
85.129105
Polar Surface Area
133.87
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.39
LOG S
-4.81
Solubility (Water)
1.22e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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