Molecule

ID:705

General Information
Structure
Molecular Formula
C₃₃H₄₇NO₁₃
Molecular Mass
665.72518
Exact Mass
665.30474057
Charge
0
InChI
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1
InChIKey
NCXMLFZGDNKEPB-BQGNJOPGSA-N
Canonic Smiles
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)N)O)C[C@@H]2O[C@@](C[C@H](C[C@@H]3[C@@H](/C=C/C(=O)O1)O3)O)(O)C[C@@H]([C@H]2C(=O)O)O
Isomeric Smiles
C\1=C/C=C/C=C/[C@@H](C[C@@H]2O[C@@](C[C@H](C[C@@H]3[C@@H](/C=C/C(=O)O[C@@H](C/C=C1)C)O3)O)(O)C[C@@H]([C@H]2C(=O)O)O)OC1O[C@@H]([C@H]([C@@H]([C@@H]1O)N)O)C
Calculated Properties
JChem
Acid pKa
3.5797393
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-1.6976327
LogD (pH = 7.4)
-1.70116
Log P
-1.6949131
Molar Refractivity
169.8826
Polarizability
66.246475
Polar Surface Area
230.99
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-3.46
LOG S
-3.38
Solubility (Water)
2.78e-01 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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