Molecule

ID:130502

General Information
Structure
MolImage
Molecular Formula
C₅₉H₈₄N₁₈O₁₄
Molecular Mass
1269.41046
Exact Mass
1268.64143946
Charge
0
InChI
InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1
InChIKey
BLCLNMBMMGCOAS-URPVMXJPSA-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)N1CCC[C@H]1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1nc[nH]c1
Isomeric Smiles
O=C(N)NNC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)Cc2c[nH]cn2)Cc2c3ccccc3[nH]c2)CO)Cc2ccc(O)cc2)COC(C)(C)C)CC(C)C)CCCN=C(N)N)CCC1
Calculated Properties
JChem
Acid pKa
9.267479
H Acceptors
18
H Donor
17
LogD (pH = 5.5)
-7.258546
LogD (pH = 7.4)
-6.098645
Log P
-4.8366246
Molar Refractivity
325.2731
Polarizability
127.06917
Polar Surface Area
495.89
Rotatable Bonds
33
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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