Molecule

ID:119359

General Information
Structure
Molecular Formula
C₂₉H₄₆O₄
Molecular Mass
458.67314
Exact Mass
458.33960995
Charge
0
InChI
InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21?,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
InChIKey
LVRAKYNQYKVPIK-NCRLOELFSA-N
Canonic Smiles
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(C3)OC(=O)C)C
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.77401
LogD (pH = 7.4)
5.77401
Log P
5.77401
Molar Refractivity
128.5674
Polarizability
51.91581
Polar Surface Area
44.76
Rotatable Bonds
2
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
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References
Bioactivity
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