Molecule

ID:126854

General Information
Structure
MolImage
Molecular Formula
C₈₈H₁₀₀Cl₂N₁₀O₂₈
Molecular Mass
1816.6918
Exact Mass
1814.60855797
Charge
0
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-23-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-24-18-41(30-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67?,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey
IZJRUXNZMRDQJI-VBZOGQDBSA-N
Canonic Smiles
OC[C@H]1O[C@H](Oc2cc(O)cc3c2c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc4ccc([C@H]([C@@H](C(=O)N[C@H]3C(=O)NCCCN(C)C)NC2=O)O)cc4Cl)c7O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2NC(=O)CCCCCCCCC(C)C)O)O)cc6)NC(=O)[C@H](NC)c2ccc(Oc3cc5c(Cl)c(c3)O)c(O)c2)[C@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1c2cc3cc1Oc1ccc(cc1Cl)[C@H]([C@H]1C(=O)N[C@H](c4cc(cc(c4c4cc(ccc4O)[C@H](C(=O)N1)NC(=O)[C@@H]3NC(=O)[C@@H]1c3cc(cc(c3Cl)O)Oc3ccc(cc3O)[C@H](C(=O)N[C@H](Cc3ccc(cc3)O2)C(=O)N1)NC)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)NCCCN(C)C)O)C(=O)O)O)O
Calculated Properties
JChem
Acid pKa
2.3663597
H Acceptors
27
H Donor
21
LogD (pH = 5.5)
-1.5480745
LogD (pH = 7.4)
-0.36560646
Log P
-0.39512265
Molar Refractivity
450.7878
Polarizability
178.72185
Polar Surface Area
572.51
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...