Molecule

ID:1140

General Information
Structure
MolImage
Molecular Formula
C₄₅H₆₉N₁₁O₁₂S
Molecular Mass
988.16086
Exact Mass
987.4847877
Charge
0
InChI
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
InChIKey
SMMBGKXBHJTULT-DTRKZRJBSA-N
Canonic Smiles
CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)CCCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)C
Isomeric Smiles
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)CCC1)C)Cc1ccc(O)cc1)[C@H](CC)C)CCC(=O)N)CC(=O)N)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N
Calculated Properties
JChem
Acid pKa
9.499266
H Acceptors
12
H Donor
10
LogD (pH = 5.5)
-3.506033
LogD (pH = 7.4)
-3.5094075
Log P
-3.5059896
Molar Refractivity
250.5991
Polarizability
97.95759
Polar Surface Area
364.72
Rotatable Bonds
17
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.29
LOG S
-4.32
Solubility (Water)
4.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation