Molecule

ID:3853

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₀O₇
Molecular Mass
430.4908
Exact Mass
430.1991533
Charge
0
InChI
InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1
InChIKey
XGORHSPGULYMCV-HHYQQTLHSA-N
Canonic Smiles
CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C
Isomeric Smiles
CC[C@@H](C)c1c(O)c2c(O)c3c(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)cc2cc1
Calculated Properties
JChem
Acid pKa
8.872292
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
3.7150328
LogD (pH = 7.4)
3.700894
Log P
3.7152157
Molar Refractivity
116.2216
Polarizability
46.08341
Polar Surface Area
124.29
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-3.53
Solubility (Water)
1.27e-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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