Molecule

ID:125905

General Information
Structure
MolImage
Molecular Formula
C₅₇H₈₇N₇O₁₅
Molecular Mass
1110.33858
Exact Mass
1109.62601512
Charge
0
InChI
InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
InChIKey
UUSZLLQJYRSZIS-LXNNNBEUSA-N
Canonic Smiles
CC[C@@H]([C@H]1NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H]2CCCN2C(=O)C(=O)C)C)CC(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(cc2)OC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C)C)CC(C)C)C
Isomeric Smiles
O=C1[C@@H](NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H]2N(C(=O)C(=O)C)CCC2)C)CC(C)C)[C@@H](C)OC(=O)[C@@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2N1CCC2)[C@@H](C)CC)C(C)C)CC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.98
LogD (pH = 5.5)
3.98
Log P
3.98
Rotatable Bonds
15
H Donor
4
H Acceptors
13
Lipinski's Rule of Five
false
Acid pKa
11.10
Polar Surface Area
284.74
Polarizability
116.93
Molar Refractivity
288.14
LOG S
-6.50
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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