Molecule

ID:132435

General Information
Structure
MolImage
Molecular Formula
C₄₆H₆₀N₄O₁₃S
Molecular Mass
909.0526
Exact Mass
908.387759
Charge
0
InChI
InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1
InChIKey
KDQAABAKXDWYSZ-PNYVAJAMSA-N
Canonic Smiles
OS(=O)(=O)O.COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
Isomeric Smiles
CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)C1)(c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](C=CC2)([C@H]([C@@]1(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O.OS(=O)(=O)O
Calculated Properties
Provided by Enamine
CLogP
5.23
H Donor
3
Polar Surface Area
154.10
Rotatable Bonds
10
JChem
Polar Surface Area
154.10
H Donor
3
H Acceptors
9
Rotatable Bonds
10
Lipinski's Rule of Five
false
Log P
4.18
LogD (pH = 5.5)
-1.67
LogD (pH = 7.4)
1.81
Acid pKa
10.87
Molar Refractivity
222.42
Polarizability
87.64
LOG S
-4.03
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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