Molecule

ID:1576

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₁NO₁₃
Molecular Mass
753.83184
Exact Mass
753.3360407
Charge
0
InChI
InChI=1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28-,29-,30-,31-,38+,39-,40-/m0/s1
InChIKey
OXPCRXLITLBLEY-GJBXPKINSA-N
Canonic Smiles
CC[C@@]1(O)C[C@H](O[C@@H]2O[C@H](C)[C@H]([C@@H](C2)N(C)C)O[C@H]2C[C@@H](O)[C@H]([C@H](O2)C)O[C@H]2CCC(=O)[C@@H](O2)C)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
Isomeric Smiles
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([C@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)N(C)C)c2c(O)c3c(cc2C1)C(=O)c1cccc(O)c1C3=O
Calculated Properties
JChem
Acid pKa
8.942758
H Acceptors
14
H Donor
4
LogD (pH = 5.5)
2.7920682
LogD (pH = 7.4)
4.547854
Log P
4.9860997
Molar Refractivity
193.0108
Polarizability
76.52335
Polar Surface Area
190.75
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.94
LOG S
-3.75
Solubility (Water)
1.34e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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