Molecule

ID:130786

General Information
Structure
MolImage
Molecular Formula
C₆₀H₁₂₅N₁₅O₂₅S
Molecular Mass
1488.785
Exact Mass
1487.86917558
Charge
0
InChI
InChI=1S/C21H43N5O7.C20H41N5O7.C19H39N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19;1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;8-19,25-28H,4-7,21-24H2,1-3H3;8-18,24-27H,3-7,20-23H2,1-2H3;(H2,1,2,3,4)/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21?;8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20?;8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19?;/m110./s1
InChIKey
RDEIXVOBVLKYNT-UTRRJPTHSA-N
Canonic Smiles
OS(=O)(=O)O.CN[C@@H]1[C@@H](O)[C@H](OCC1(C)O)O[C@H]1[C@H](N)C[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CC[C@H]1N)[C@H](N)C)N.CN[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OCC([C@@H]([C@H]1O)NC)(C)O)N)N)C.NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OCC([C@@H]([C@H]1O)NC)(C)O)N)N
Isomeric Smiles
C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O[C@@H]1[C@@H]([C@H](C(CO1)(C)O)NC)O)N)N)N)N.C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O[C@@H]1[C@@H]([C@H](C(CO1)(C)O)NC)O)N)N)N)NC.CC1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]1[C@@H](C[C@@H]([C@H]([C@@H]1O)O[C@@H]1[C@@H](CC[C@H](O1)CN)N)N)N)O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
12.549178
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-17.685123
LogD (pH = 7.4)
-11.792577
Log P
-3.1371555
Molar Refractivity
118.0207
Polarizability
49.566326
Polar Surface Area
199.73
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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