Molecule

ID:103589

General Information
Structure
MolImage
Molecular Formula
C₅₂H₇₆N₁₄O₂₀S
Molecular Mass
1249.30664
Exact Mass
1248.5081019
Charge
0
InChI
InChI=1S/C52H76N14O20S/c1-24(68)40(66-45(79)32(15-17-38(72)73)59-48(82)36(22-67)64-47(81)34(21-39(74)75)61-43(77)31(14-16-37(54)71)58-42(76)29(53)23-87)49(83)60-30(9-6-18-57-52(55)56)44(78)65-41(25(2)69)50(84)62-33(19-26-7-4-3-5-8-26)46(80)63-35(51(85)86)20-27-10-12-28(70)13-11-27/h3-5,7-8,10-13,24-25,29-36,40-41,67-70,87H,6,9,14-23,53H2,1-2H3,(H2,54,71)(H,58,76)(H,59,82)(H,60,83)(H,61,77)(H,62,84)(H,63,80)(H,64,81)(H,65,78)(H,66,79)(H,72,73)(H,74,75)(H,85,86)(H4,55,56,57)/t24?,25?,29-,30-,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
InChIKey
VZDYPQVEKZEDRG-YGWUNPTLSA-N
Canonic Smiles
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)C(O)C)CCCNC(=N)N)C(O)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)N)CCC(=O)N)CC(=O)O
Isomeric Smiles
CC(O)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9038308
H Acceptors
24
H Donor
22
LogD (pH = 5.5)
-13.235509
LogD (pH = 7.4)
-14.987846
Log P
-12.012515
Molar Refractivity
311.452
Polarizability
117.952736
Polar Surface Area
585.73
Rotatable Bonds
39
Lipinski's Rule of Five
false
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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