Molecule

ID:194

General Information
Structure
MolImage
Molecular Formula
C₄₃H₅₅N₅O₇
Molecular Mass
753.9261
Exact Mass
753.41014913
Charge
0
InChI
InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
InChIKey
HHJUWIANJFBDHT-KOTLKJBCSA-N
Canonic Smiles
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)N)O)(CC)C=CC1
Isomeric Smiles
O[C@]1([C@@H]2N(c3c([C@@]42[C@H]2N(CC4)CC=C[C@]2([C@H]1O)CC)cc(c(OC)c3)[C@]1(C[C@H]2C[C@](O)(CN(C2)CCc2c1[nH]c1c2cccc1)CC)C(=O)OC)C)C(=O)N
Calculated Properties
JChem
Acid pKa
11.342998
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-2.6965613
LogD (pH = 7.4)
0.8213256
Log P
2.7891831
Molar Refractivity
210.3222
Polarizability
82.5302
Polar Surface Area
164.82
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.53
LOG S
-4.03
Solubility (Water)
7.00e-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