Molecule

ID:923

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₆N₂O₁₁
Molecular Mass
612.62434
Exact Mass
612.23190998
Charge
0
InChI
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
InChIKey
YJQPYGGHQPGBLI-KGSXXDOSSA-N
Canonic Smiles
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
Isomeric Smiles
c12c(c(c(c(=O)o2)NC(=O)c2cc(c(cc2)O)CC=C(C)C)O)ccc(c1C)O[C@H]1[C@@H]([C@@H]([C@H](C(O1)(C)C)OC)OC(=O)N)O
Calculated Properties
JChem
Acid pKa
6.9646654
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
3.249165
LogD (pH = 7.4)
2.6537719
Log P
3.263811
Molar Refractivity
158.2442
Polarizability
60.648663
Polar Surface Area
196.1
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.07
LOG S
-4.8
Solubility (Water)
9.66e-03 g/l
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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