Molecule

ID:128038

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₈O₆
Molecular Mass
540.73062
Exact Mass
540.34508926
Charge
0
InChI
InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19+/t22-,24+,25-,26+,27-,29+,33-/m1/s1
InChIKey
YACHGFWEQXFSBS-RJXCBBHPSA-N
Canonic Smiles
CC/C(=C\[C@@H](C/C=C/C(=C/[C@H](C(=O)[C@H]([C@@H]([C@H](C/C(=C/C(=O)O)/C)C)O)C)C)/C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
Isomeric Smiles
OC(=O)/C=C(\C)/C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(\C)/C=C/C[C@@H](C)/C=C(\CC)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
Calculated Properties
JChem
Acid pKa
4.568904
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
6.5972743
LogD (pH = 7.4)
4.82295
Log P
7.575405
Molar Refractivity
162.478
Polarizability
61.297455
Polar Surface Area
100.9
Rotatable Bonds
15
Lipinski's Rule of Five
false
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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